| 1. |
- Sahlberg, Martin, 1981-, et al.
(författare)
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A new material for hydrogen storage; ScAl0.8Mg0.2
- 2009
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Ingår i: Journal of Solid State Chemistry. - : Elsevier BV. - 0022-4596 .- 1095-726X. ; 182:11, s. 3113-3117
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Tidskriftsartikel (refereegranskat)abstract
- A novel aluminium rich alloy for hydrogen storage has been discovered, ScAl0.8Mg0.2, which has very promising properties regarding hydrogen storage capacity, kinetics and stability towards air oxidation in comparison to hydrogen absorption in state-of-the-art intermetallic compounds. The absorption of hydrogen was found to be very fast, even without adding any catalyst, and reversible. The discovered alloy crystallizes in a CsCl-type structure, but decomposes to ScH2 and Al(Mg) during hydrogen absorption. Detailed analysis of the hydrogen absorption in ScAl0.8Mg0.2 has been performed using in situ synchrotron radiation powder X-ray diffraction, neutron powder diffraction and quantum mechanical calculations. The results from theory and experiments are in good agreement with each other.
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| 2. |
- Ahuja, B. L., et al.
(författare)
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A study of electron momentum density and charge transfer in W-Cu system
- 2009
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Ingår i: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 467:1-2, s. 595-599
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Tidskriftsartikel (refereegranskat)abstract
- We present the first ever Compton scattering study on WxCu1-x(x=0.60, 0.72) alloys. The Compton profile measurements have been made using 20Ci (CS)-C-137 gamma-ray source. The experimental data are compared with the superposition of APW-based Compton profiles of constituent metals. A schematic study on charge transfer has been reported using the experimental valence band Compton profiles of both the alloys, W and Cu. Our first ever data support the charge transfer from W to Cu on alloying, which is also confirmed by our band structure calculations employing exact muffin-tin orbitals method (EMTO). (C) 2007 Elsevier B.V. All rights reserved.
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| 3. |
- Chimata, Raghuveer, et al.
(författare)
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All-thermal switching of amorphous Gd-Fe alloys : Analysis of structural properties and magnetization dynamics
- 2015
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 92:9
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Tidskriftsartikel (refereegranskat)abstract
- In recent years there has been an intense interest in understanding the microscopic mechanism of thermally induced magnetization switching driven by a femtosecond laser pulse. Most of the effort has been dedicated to periodic crystalline structures while the amorphous counterparts have been less studied. By using a multiscale approach, i.e., first-principles density functional theory combined with atomistic spin dynamics, we report here on the very intricate structural and magnetic nature of amorphous Gd-Fe alloys for a wide range of Gd and Fe atomic concentrations at the nanoscale level. Both structural and dynamical properties of Gd-Fe alloys reported in this work are in good agreement with previous experiments. We calculated the dynamic behavior of homogeneous and inhomogeneous amorphous Gd-Fe alloys and their response under the influence of a femtosecond laser pulse. In the homogeneous sample, the Fe sublattice switches its magnetization before the Gd one. However, the temporal sequence of the switching of the two sublattices is reversed in the inhomogeneous sample. We propose a possible explanation based on a mechanism driven by a combination of the Dzyaloshinskii-Moriya interaction and exchange frustration, modeled by an antiferromagnetic second-neighbor exchange interaction between Gd atoms in the Gd-rich region. We also report on the influence of laser fluence and damping effects in the all-thermal switching.
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| 4. |
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| 5. |
- George, Sebastian, 1990-, et al.
(författare)
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Local structure in amorphous SmxCo1-x : a combined experimental and theoretical study
- 2020
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Ingår i: Journal of Materials Science. - : Springer Science and Business Media LLC. - 0022-2461 .- 1573-4803. ; 55, s. 12488-12498
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Tidskriftsartikel (refereegranskat)abstract
- Using a combination of extended X-ray absorption fine structure measurements, stochastic quenching (SQ) calculations and Voronoi tessellation analysis, the local atomic environments in thin films of amorphous SmxCo1−x (x= 0.10, 0.22 and 0.35) are investigated and also compared with crystalline stoichiometric Sm–Co alloys of similar compositions. It is found that the variations in local environment around Co atoms in the amorphous films increase with increasing x and that none of the films exhibit any pronounced short-range order around the Sm atoms. There are, however, signs of clustering of Sm atoms in the SQ-generated simulated amorphous materials. Furthermore, good agreement is observed between experimentally obtained parameters, e.g., interatomic distances and coordination numbers, and those extracted from the simulated alloys. This is a strong indication that SQ provides a powerful route to reliable local structure information for amorphous rare earth–transition metal alloys and that it could be used for designing materials with properties that meet the demands of specific applications.
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| 6. |
- Hu, Q. M., et al.
(författare)
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Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory
- 2008
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 103:8
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Tidskriftsartikel (refereegranskat)abstract
- Most of the engineering materials are alloys (solid solutions) and inevitably contain some impurities or defects such as vacancies. However, theoretical predictions of the hardness of this kind of materials have rarely been addressed in literature. In this paper, a hardness formula for multicomponent covalent solid solution is proposed based on the work of Simunek and Vackar [Phys. Rev. Lett. 96, 085501 (2006)]. With this formula, the composition dependence of the hardness is investigated for titanium nitrogencarbide (TiN1-xCx), off-stoichiometric transition-metal nitrides (TiN1-x and VN1-x), and B-doped semiconductors. The predicted hardness is in good agreement with experiments. To investigate the most frequently quoted correlation between hardness and elastic modulus, the elastic moduli of the systems involved in this paper have also been calculated. The results show that the elastic moduli cannot be used for rigorous predictions of the hardness of the solid solutions.
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| 7. |
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| 8. |
- Hu, Qing-Miao, et al.
(författare)
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Predicting hardness of covalent/ionic solid solution from first-principles theory
- 2007
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 91:12, s. 121918-
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Tidskriftsartikel (refereegranskat)abstract
- We introduce a hardness formula for the multicomponent covalent and ionic solid solutions. This expression is tested on nitride spinel materials A3N4 (A=C,Si,Ge) and applied to titanium nitrogen carbide (TiN1-xCx with 0<=x<=1), off-stoichiometric transition-metal nitride (TiN1-x and VN1-x with x<=0.25), and B-doped semiconductors (C1-xBx, Si1-xBx, and Ge1-xBx with x<=0.1). In all cases, the theoretical hardness is in good agreement with experiments.
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| 9. |
- Huang, Shuo, et al.
(författare)
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Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy
- 2015
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 107:25
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Tidskriftsartikel (refereegranskat)abstract
- We report an alternative FeCrCoNiGe magnetic material based on FeCrCoNi high-entropy alloy with Curie point far below the room temperature. Investigations are done using first-principles calculations and key experimental measurements. Results show that the equimolar FeCrCoNiGe system is decomposed into a mixture of face-centered cubic and body-centered cubic solid solution phases. The increased stability of the ferromagnetic order in the as-cast FeCrCoNiGe composite, with measured Curie temperature of 640 K, is explained using the exchange interactions.
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| 10. |
- Isaeva, Leyla, et al.
(författare)
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Amorphous W-S-N thin films: the atomic structure behind ultra-low friction
- 2015
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Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 82, s. 84-93
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Tidskriftsartikel (refereegranskat)abstract
- Amorphous W–S–N in the form of thin films has been identified experimentally as an ultra-low friction material, enabling easy sliding by the formation of a WS2 tribofilm. However, the atomic-level structure and bonding arrangements in amorphous W–S–N, which give such optimum conditions for WS2 formation and ultra-low friction, are not known. In this study, amorphous thin films with up to 37 at.% N are deposited, and experimental as well as state-of-the-art ab initio techniques are employed to reveal the complex structure of W–S–N at the atomic level. Excellent agreement between experimental and calculated coordination numbers and bond distances is demonstrated. Furthermore, the simulated structures are found to contain N bonded in molecular form, i.e. N2, which is experimentally confirmed by near edge X-ray absorption fine structure and X-ray photoelectron spectroscopy analysis. Such N2 units are located in cages in the material, where they are coordinated mainly by S atoms. Thus this ultra-low friction material is shown to be a complex amorphous network of W, S and N atoms, with easy access to W and S for continuous formation of WS2 in the contact region, and with the possibility of swift removal of excess nitrogen present as N2 molecules.
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| 11. |
- Kádas, Krisztina, et al.
(författare)
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AlM2B2 (M = Cr, Mn, Fe, Co, Ni) : a group of nanolaminated materials
- 2017
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Ingår i: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 29:15
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Tidskriftsartikel (refereegranskat)abstract
- Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this series are stable phases, while AlCo2B2 and AlNi2B2 are metastable. We show that the elasticity increases in the boride series, and predict that AlCr2B2, AlMn2B2, and AlFe2B2 are more brittle, while AlCo2B2 and AlNi2B2 are more ductile. We propose that the elasticity of AlFe2B2 can be improved by alloying it with cobalt or nickel, or a combination of them. We present evidence that these ternary borides represent nanolaminated systems. Based on SEM measurements, we demonstrate that they exhibit the delamination phenomena, which leads to a reduced hardness compared to transition metal mono-and diborides. We discuss the background of delamination by analyzing chemical bonding and theoretical work of separation in these borides.
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| 12. |
- Kádas, Krisztina, et al.
(författare)
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Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressures
- 2008
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Ingår i: Earth and Planetary Science Letters. - : Elsevier BV. - 0012-821X .- 1385-013X. ; 271:1-4, s. 221-225
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Tidskriftsartikel (refereegranskat)abstract
- Using density functional theory formulated within the framework of the exact muffin-tin orbital method, we investigate the elastic properties of hexagonal closed-packed Fe-Mg alloys, containing 5 and 10 at.% Mg, up to pressures of the Earth's inner core. We demonstrate the effect of Mg alloying on the hexagonal axial ratio, elastic constants, density and sound wave velocities. We find that 10% Mg alloying decreases the shear modulus of iron by 23% and reduces the transverse sound velocity, nu(s) by 12% at core pressures. Although it is debated whether or not Mg can partition into the core, our results support Mg as a candidate light element in the core.
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| 13. |
- Kádas, Krisztina, et al.
(författare)
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Formation of 2D transition metal dichalcogenides on TiC1-xAx surfaces (A=S, Se, Te) : A theoretical study
- 2014
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Ingår i: Journal of Materials Research. - : Springer Science and Business Media LLC. - 0884-2914 .- 2044-5326. ; 29:2, s. 207-214
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Tidskriftsartikel (refereegranskat)abstract
- Using first principle density functional calculations, we study the formation of 2D transition metaldichalcogenides (TMDs) on TiC1-xAx, (A = S, Se, and Te) surfaces. We examine the structural misfits between chalcogen-containing TiC and different TMDs and demonstrate that the conditions for formation of TMDs are fulfilled in TiC1-xAx. We also demonstrate the influence of chalcogens on the cohesive properties and electronic structure of the carbides. We find that they react with W and form W-dichalcogenides. In the experimentally reported Ti–C–S nanocomposite coatings, the carbide grains are embedded in an amorphous carbon matrix. We discuss here the role ofthis matrix in the reaction. We propose that TiC1-xTex and TiC1-xSex are the favorable sources fordichalcogenide formation and suggest an alternative way to produce 2D materials in general. Furthermore, we argue that using Ti–C–Te or Ti–C–Se in nanocomposite coatings may be more advantageous for tribological applications than that of Ti–C–S.
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| 14. |
- Kádas, Krisztina, et al.
(författare)
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Highly anisotropic sliding at TiN/Fe interfaces : A first principles study
- 2010
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 108:11, s. 113511-
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Tidskriftsartikel (refereegranskat)abstract
- By means of first principles density functional theory, we investigate the properties of the TiN(001)/fcc Fe(111) and TiN(001)/bcc Fe(110) interfaces. We demonstrate that along certain directions Fe slides with negligible energy barriers against TiN at both interfaces, whereas sliding along other directions is involved with significant energy barriers. The interface between bcc Fe and TiN has a low energy barrier for sliding along the [110] direction of the TiN lattice, as does sliding along the [010] direction at TiN(001)/fcc Fe(111). For fcc Fe on TiN, a large energy barrier is found for sliding along the [100] direction of the TiN lattice. We show that this phenomenon and the stability of these interfaces are determined by the interplay between N–Fe bonding and Ti–Fe antibonding interactions.
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| 15. |
- Kádas, Krisztina, et al.
(författare)
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Magnetism-driven anomalous surface alloying between Cu and Cr
- 2009
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 94:17
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Tidskriftsartikel (refereegranskat)abstract
- Cu-Cr contact materials are widely used as medium- and high-voltage vacuum interrupters. The microstructure of these materials is critical in their performance: the finer structure they have, the better are their physical properties. A solid solution of Cu and Cr could significantly increase the performance of such contact materials. However, Cu and Cr are practically immiscible in the bulk phase. Based on first principles density functional theory we show here that the solubility of Cr in Cu is dramatically increased on Cu surfaces already at room temperature and Cu-Cr alloys are formed on both the Cu(111) and Cu(100) surfaces. We demonstrate that the origin of this phenomenon is the unique magnetic properties of Cr atoms near surfaces.
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| 16. |
- Kadas, Krisztina, et al.
(författare)
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On the icosahedral metal-phosphorus coordination in melliniite : a gift from the sky for materials chemistry
- 2012
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Ingår i: Journal of Materials Chemistry. - : Royal Society of Chemistry (RSC). - 0959-9428 .- 1364-5501. ; 22:29, s. 14741-14745
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Tidskriftsartikel (refereegranskat)abstract
- Recently a new mineral, melliniite, was reported from a meteorite sample. This mineral has an ideal chemical composition of (Ni,Fe)(4)P and a crystal structure where the phosphorus atoms are coordinated by twelve nearest neighboring metal atoms. No other phosphide has been reported to have such high metal coordination. Therefore melliniite provides new and important information about the chemical interaction in transition metal chalcogenides and possibly pnictides. We demonstrate here, using first principles theory, that the stability and icosahedral metal-phosphorous coordination of melliniite are due to a balance between covalent Fe-P binding, configurational entropy and a weaker nickel-phosphorus binding, that has only a weak directional dependence.
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| 17. |
- Kádas, Krisztina, et al.
(författare)
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Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core
- 2009
-
Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 106:37, s. 15560-15562
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Tidskriftsartikel (refereegranskat)abstract
- The composition and the structure of the Earth's solid inner core are still unknown. Iron is accepted to be the main component of the core. Lately, the body-centered cubic (bcc) phase of iron was suggested to be present in the inner core, although its stability at core conditions is still in discussion. The higher density of pure iron compared with that of the Earth's core indicates the presence of light element(s) in this region, which could be responsible for the stability of the bcc phase. However, so far, none of the proposed composition models were in full agreement with seismic observations. The solubility of magnesium in hexagonal Fe has been found to increase significantly with increasing pressure, suggesting that Mg can also be an important element in the core. Here, we report a first-principles density functional study of bcc Fe-Mg alloys at core pressures and temperatures. We show that at core conditions, 5-10 atomic percent Mg stabilizes the bcc Fe both dynamically and thermodynamically. Our calculated density, elastic moduli, and sound velocities of bcc Fe-Mg alloys are consistent with those obtained from seismology, indicating that the bcc-structured Fe-Mg alloy is a possible model for the Earth's inner core.
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| 18. |
- Kadas, Krisztina, et al.
(författare)
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Structural properties of amorphous metal carbides : Theory and experiment
- 2012
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Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 60:12, s. 4720-4728
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Tidskriftsartikel (refereegranskat)abstract
- By means of theoretical modeling and experimental synthesis and characterization, we investigate the structural properties of amorphous Zr-Si-C. Two chemical compositions are selected: Zr0.31Si0.29C0.40 and Zr0.60Si0.33C0.07. Amorphous structures are generated in the theoretical part of our work by the stochastic quenching (SQ) method, and detailed comparison is made regarding the structure and density of the experimentally synthesized films. These films are analyzed experimentally using X-ray absorption spectroscopy, transmission electron microscopy and X-ray diffraction. Our results demonstrate a remarkable agreement between theory and experiment concerning bond distances and atomic coordination of this complex amorphous metal carbide. The demonstrated power of the SQ method opens up avenues for theoretical predictions of amorphous materials in general.
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| 19. |
- Kádas, Krisztina, et al.
(författare)
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Structural stability of beta-beryllium
- 2007
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 75:3
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Tidskriftsartikel (refereegranskat)abstract
- Using density-functional theory formulated within the framework of the exact muffin-tin orbitals method, we investigate the stability of the body-centered-cubic phase of Be (beta-Be). The elastic constants and Debye temperature of beta-Be are calculated over a wide volume range and compared to those obtained for the low-temperature hexagonal phase (alpha-Be). A significant difference in the anisotropy of the bcc and hcp structures is found. In line with experiments, we predict that the hcp -> bcc phase transition occurs at 240 GPa at 0 K and 239 GPa at ambient temperature. We find that the cubic shear constant C '=(C-11-C-12)/2 rapidly decreases for volumes above similar to 1.05V(0), where V-0 is the zero temperature equilibrium volume for beta-Be. At 1.17V(0), the stability condition C-'> 0 is violated and the bcc phase becomes mechanically unstable. We demonstrate that at 0 K, the softening of beta-Be near its experimental volume of 1.063V(0) is related to an electronic topological transition due to the increased number of occupied s states near the Fermi level compared to that at V-0. This softening turns out to be important for the stability of the bcc phase before melting. The disclosed electronic topological transition is found to be present in other analogous hexagonal metals as well.
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| 20. |
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| 21. |
- Kádas, Krisztina, et al.
(författare)
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Temperature-dependent elastic properties of alpha-beryllium from first principles
- 2007
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 76:23
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Tidskriftsartikel (refereegranskat)abstract
- Using density functional theory formulated within the framework of the exact muffin-tin orbitals method, we investigate the temperature dependence of the structural parameters and the elastic properties of the hexagonal closed-packed phase of Be (alpha-Be). We find that the elastic constants follow a normal behavior with temperature: decrease with increasing temperature with a slightly increasing slope. Up to the melting point, the monocrystalline elastic constants decrease by an average of 16% and the polycrystalline elastic constants by 10%. These trends contradict the large temperature factor observed in high-temperature direct pulse ultrasonic experiments. At the same time, the low-temperature pulse echo measurements confirm the present theoretical findings. Our results call for further accurate experimental studies on the elastic properties of alpha-Be at high temperatures.
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| 22. |
- Kádas, Krisztina, et al.
(författare)
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Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition
- 2008
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 92:5
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Tidskriftsartikel (refereegranskat)abstract
- We present the first theoretical evidence of chemical composition driven superconductivity in acceptor-doped silicon and germanium, using density functional theory. We examine the concentration dependence of T-c in B-doped Si and Ge and predict that B-doped Ge is a superconductor with a slightly higher T-c than B-doped Si. We show that there is a critical concentration above which B-doped Si and Ge become superconducting and estimate it to be similar to 2.6% in Si:B and similar to 2.2% in Ge:B. Considering the Al-doped Si and Ge, we point out the decisive role of the chemical element in the hole-doping scenario.
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| 23. |
- Kádas, Krisztina, et al.
(författare)
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Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions
- 2012
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Ingår i: Philosophical Magazine. - : Informa UK Limited. - 1478-6435 .- 1478-6443. ; 92:7, s. 888-898
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Tidskriftsartikel (refereegranskat)abstract
- Using density functional theory formulated within the framework of the exact muffin-tin orbital method, we investigate the elastic properties of the body-centered cubic Fe0.85Ni0.1Mg0.05 alloy in the conditions at the Earth's inner core. We demonstrate that in this system, the chemical stabilization effect of Mg is significantly larger than that of Ni. We show that the elastic properties of Fe(0.85)Ni(0.1)Mg(0.0)5 are in good agreement with those of the Earth's inner core, as given by seismic observations. We find that the excellent mechanical properties of Fe0.85Ni0.1Mg0.05 are primarily due to Mg.
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| 24. |
- Kadas, Krisztina, et al.
(författare)
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Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions
- 2011
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Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 151:3, s. 203-207
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Tidskriftsartikel (refereegranskat)abstract
- Using density functional theory formulated within the framework of the exact muffin-tin orbitals method, we investigate the thermo-physical properties of body-centered cubic (bcc) iron-magnesium alloys, containing 5 and 10 atomic % Mg, under extreme conditions, at high pressure and high temperature. The temperature effect is taken into account via the Fermi-Dirac distribution of the electrons. We find that at high pressures pure bcc iron is dynamically unstable at any temperature, having a negative tetragonal shear modulus (C'). Magnesium alloying significantly increases C' of Fe, and bcc Fe-Mg alloys become dynamically stable at high temperature. The electronic structure origin of the stabilization effect of Mg is discussed in detail. We show that the thermo-physical properties of a bcc Fe-Mg alloy with 5% Mg agree well with those of the Earth's inner core as provided by seismic observations. (C) 2010 Elsevier Ltd. All rights reserved.
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| 25. |
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| 26. |
- Kwon, S. K., et al.
(författare)
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Surface Energy and Stress Release by Layer Relaxation
- 2005
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Ingår i: Physical Review B. ; 72, s. 235423-
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Tidskriftsartikel (refereegranskat)abstract
- The influence of carbon impurities on the properties of iron phases (bcc, hcp, dhcp, fcc) has been studied using the first-principles projector augmented-wave (PAW) method for a wide pressure range. It is shown that the presence of ~6 at. % of interstitial carbon has a little effect on the calculated structural sequence of the iron phases under high pressure. The bcc → hcp transition both for pure iron and iron containing carbon takes place around 9 GPa. According to the enthalpies comparison, the solubility of carbon into the iron solid is decreased by high pressure. The coexistence of iron carbide (Fe3C) + pure hcp Fe is most stable phase at high pressure compared with other phases. Based on the analysis of the pressure-density dependences for Fe3C and hcp Fe, we suggest that there might be some fraction of iron carbide present in the core.
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| 27. |
- Lee, J. -Y, et al.
(författare)
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The surface energy and stress of metals
- 2018
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Ingår i: Surface Science. - : Elsevier. - 0039-6028 .- 1879-2758. ; 674, s. 51-68
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Tidskriftsartikel (refereegranskat)abstract
- We investigated surface properties of metals by performing first-principles calculations. A systematic database was established for the surface relaxation, surface energy (γ), and surface stress (τ) for metallic elements in the periodic table. The surfaces were modeled by multi-layered slab structures along the direction of low-index surfaces. The surface energy γ of simple metals decreases as the atomic number increases in a given group, while the surface stress τ has its minimum in the middle. The transition metal series show parabolic trends for both γ and τ with a dip in the middle. The dip occurs at half-band filling due to a long-range Friedel oscillation of the surface charge density, which induces a strong stability to the Peierls-like transition. In addition, due to magnetic effects, the dips in the 3d metal series are shallower and deeper for γ and τ, respectively, than those of the 4d and 5d metals. The surface stress of the transition metals is typically positive, only Cr and Mn have a negative τ for the (100) surface facet, indicating that they are under compression. The light actinides have an increasing γ trend according to the atomic number. The present work provides a useful and consistent database for the theoretical modelling of surface phenomena.
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| 28. |
- Lu, Song, et al.
(författare)
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Stacking fault energy of C-alloyed steels : The effect of magnetism
- 2017
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Ingår i: Acta Materialia. - : Elsevier. - 1359-6454 .- 1873-2453. ; 122, s. 72-81
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Tidskriftsartikel (refereegranskat)abstract
- First-principles calculations have been performed to study the effect of C on the stacking fault energy (SFE) of paramagnetic γ-Fe and Fe[sbnd]Cr[sbnd]Ni austenitic steel. In these systems, the local magnetic structure is very sensitive to the volume in both fcc and hcp structures, which emphasizes the importance of the magnetovolume coupling effect on the SFE. The presence of C atom suppresses the local magnetic moments of Fe atoms in the first coordination shell of C. Compared to the hypothetical nonmagnetic case, paramagnetism significantly reduces the effect of C on the SFE. In the scenario of C being depleted from the stacking fault structure or twin boundaries, e.g., due to elevated temperature, where the chemical effect of C is dissipated, we calculate the C-induced volume expansion effect on the SFE. The volume induced change in the SFE corresponds to more than ∼ 50% of the total C effect on the SFE obtained assuming uniform C distribution.
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| 29. |
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| 30. |
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| 31. |
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| 32. |
- Sundberg, Jill, et al.
(författare)
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Tribochemically Active Ti–C–S Nanocomposite Coatings
- 2013
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Ingår i: Materials Research Letters. - : Taylor & Francis. - 2166-3831. ; 1:3, s. 148-155
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Tidskriftsartikel (refereegranskat)abstract
- We demonstrate a new concept of self-adaptive materials, where sulphur is incorporated into TiC/a-C coatings and may be released in, for example, a tribological contact. By reactive sputtering with H2S, sulphur goes into the carbide to form a TiC x S y phase in an amorphous carbon matrix. The addition of sulphur lowers the friction against steel. Significantly lower friction is obtained against a tungsten counter-surface, as WS2 is generated in the contact. Annealing experiments and formation energy calculations confirm that sulphur can be released from TiC x S y . Ti–C–S coatings are thus chemically active in tribological contacts, creating possibilities of new low-friction systems.
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| 33. |
- Wiklund, Urban, et al.
(författare)
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Experimental and theoretical studies on stainless steel transfer onto a TiN-coated cutting tool
- 2011
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Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 59:1, s. 68-74
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Tidskriftsartikel (refereegranskat)abstract
- Stainless steel is a good example of a metal that is not easily machined. To explain such behavior an understanding of the fundamental adhesion between the workpiece and the tool is invaluable. It is a well-known fact that build-up layers form in the interface, but little attention has been given to the very first layer that adheres to the tool surface. Although this layer rapidly becomes covered by successive material transfer, this layer and its ability to stick to the tool surface control the successive material transfer and influence the cutting properties. In this work, a quick stop test is employed to interrupt the cutting of a 316L stainless steel using a TiN-coated cemented carbide cutting insert. Different analytical techniques, such as transmission electron microscopy, X-ray photoelectron spectroscopy and scanning electron microscopy, as well as theoretical atomistic modeling, were used to study the early adhesion.
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