| 1. |
- Brusewitz Lindahl, Bonnie, et al.
(författare)
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A thermodynamic re-assessment of Al-V toward an assessment of the ternary Al-Ti-V system
- 2015
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Ingår i: Calphad. - : Elsevier. - 0364-5916 .- 1873-2984. ; 51, s. 75-88
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Tidskriftsartikel (refereegranskat)abstract
- Titanium alloys are highly sought after due to their excellent mechanical properties. One of the most commonly used Ti alloys is Ti-6Al-4V, which contains 6% Al and 4% V by weight. Despite the popularity of this alloy, no thermodynamic description of the ternary Al-Ti-V system has been published in the open literature. In this work an assessment procedure of the ternary Al-Ti-V system was initiated based on the binary descriptions by Witusiewitcz et al. (J. Alloys Compds. 465 (2008) 64-77 [1]) for (Al-Ti), Gong et al. (Int. J. Mater. Res. 95 (2004) 978-986 [2]) for (Al-V) and Saunders (COST 507, 2 (1998) 297-298 [3]) for (Ti-V). When combining the three binary systems and looking at the extrapolated ternary isothermal sections, it was found that there was a very large miscibility gap in the bcc phase. The origin of this miscibility gap was mainly the Al-V system and therefore it was decided to reassess this system. The Al-V system was reassessed according to available experimental data along with the enthalpies of formation of all compounds as well as the enthalpies of mixing for all terminal phases obtained by first-principles calculations based on the density functional theory. For the Al8V5 phase there are two different sets of data for the enthalpies of formation. These two sets are investigated in this work and it is found that the set not used by Gong et al. in their assessment of the Al-V binary system gives better extrapolations. The final description produced improved extrapolated ternary isothermal sections.
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| 2. |
- Dubbaka Venu, Pradeep Reddy, 1982-, et al.
(författare)
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Oocyte-specific deletion of Pten causes premature activation of the primordial follicle pool
- 2008
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 319:5863, s. 611-613
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Tidskriftsartikel (refereegranskat)abstract
- In the mammalian ovary, progressive activation of primordial follicles from the dormant pool serves as the source of fertilizable ova. Menopause, or the end of female reproductive life, occurs when the primordial follicle pool is exhausted. However, the molecular mechanisms underlying follicle activation are poorly understood. We provide genetic evidence that in mice lacking PTEN (phosphatase and tensin homolog deleted on chromosome 10) in oocytes, a major negative regulator of phosphatidylinositol 3-kinase (PI3K), the entire primordial follicle pool becomes activated. Subsequently, all primordial follicles become depleted in early adulthood, causing premature ovarian failure (POF). Our results show that the mammalian oocyte serves as the headquarters of programming of follicle activation and that the oocyte PTEN-PI3K pathway governs follicle activation through control of initiation of oocyte growth.
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| 3. |
- Liu, Xuan L., et al.
(författare)
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First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System
- 2015
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Ingår i: PLOS ONE. - : Public Library of Science (PLoS). - 1932-6203. ; 10:4
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Tidskriftsartikel (refereegranskat)abstract
- The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-gamma, and tetragonal-sigma phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-gamma phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.
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| 4. |
- Adhikari, Deepak, et al.
(författare)
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Tsc/mTORC1 signaling in oocytes governs the quiescence and activation of primordial follicles
- 2010
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Ingår i: Human Molecular Genetics. - : Oxford University Press (OUP). - 0964-6906 .- 1460-2083. ; 19:3, s. 397-410
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Tidskriftsartikel (refereegranskat)abstract
- To maintain the female reproductive lifespan, the majority of ovarian primordial follicles are preserved in a quiescent state in order to provide ova for later reproductive life. However, the molecular mechanism that maintains the long quiescence of primordial follicles is poorly understood. Here we provide genetic evidence to show that the tumor suppressor tuberous sclerosis complex 1 (Tsc1), which negatively regulates mammalian target of rapamycin complex 1 (mTORC1), functions in oocytes to maintain the quiescence of primordial follicles. In mutant mice lacking the Tsc1 gene in oocytes, the entire pool of primordial follicles is activated prematurely due to elevated mTORC1 activity in the oocyte, ending up with follicular depletion in early adulthood and causing premature ovarian failure (POF). We further show that maintenance of the quiescence of primordial follicles requires synergistic, collaborative functioning of both Tsc and PTEN (phosphatase and tensin homolog deleted on chromosome 10) and that these two molecules suppress follicular activation through distinct ways. Our results suggest that Tsc/mTORC1 signaling and PTEN/PI3K (phosphatidylinositol 3 kinase) signaling synergistically regulate the dormancy and activation of primordial follicles, and together ensure the proper length of female reproductive life. Deregulation of these signaling pathways in oocytes results in pathological conditions of the ovary, including POF and infertility.
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| 5. |
- Agca, Can, et al.
(författare)
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Experimental and computational studies of melting of the spinel phase in the Fe-Al-O ternary system
- 2020
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Ingår i: Calphad. - : Elsevier. - 0364-5916 .- 1873-2984. ; 70
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Tidskriftsartikel (refereegranskat)abstract
- The melting behavior of spinel in the Fe-Al-O system at high temperatures (1500-1800 degrees C) was studied by a combination of experimental and computational investigations. Differential thermal analysis (DTA) at ultra-high temperatures coupled with cooling traces on CO2 laser-heated levitated samples provided melting temperatures and the heats of fusion of (Fe,Al)(3)O-4 spinel phases. The experimental results are in fair agreement with the predictions using a published CALPHAD description and areas for modeling improvement are identified. New insights into the melting of defect spinel are provided.
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| 6. |
- Costa e Silva, Andre, et al.
(författare)
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Applications of computational thermodynamics - the extension from phase equilibrium to phase transformations and other properties
- 2007
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Ingår i: Calphad. - : Elsevier BV. - 0364-5916 .- 1873-2984. ; 31:1, s. 53-74
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Tidskriftsartikel (refereegranskat)abstract
- Complex equilibria and phase transformations involving diffusion can now be calculated quickly and efficiently. Detailed examples are given for cases which involve varying degrees of non-equilibrium and therefore time-dependence. Despite very good agreement between such calculations and experimental results, many potential end-users are still not convinced that such techniques could be usefully applied to their own specific problems. Friendly graphic interface versions of calculating software are now generally available, so the authors conclude that the most likely source of the reluctance to use such tools lies in the formulation of relevant questions and the interpretation of the results. Although the potential impact of such tools was foreseen many years ago [M. Hillert, Calculation of phase equilibria, in: Conference on Phase Transformations, 1968], few changes in the relevant teaching curricula have taken into account the availability and power of such techniques. This paper has therefore been designed not only as a collection of interesting problems, but also highlights the critical steps needed to achieve a solution. Each example includes a presentation of the "real" problem, any simplifications that are needed for its solution, the adopted thermodynamic formulation, and a critical evaluation of the results. The availability of such examples should facilitate changes in subject matter that will both make it easier for the next generation of students to use these tools, and at the same time reduce the time and effort currently needed to solve such problems by less efficient methods. The first set of detailed examples includes the deoxidation of steel by aluminum; heat balance calculations associated with ladle additions to steel; the determination of conditions that avoid undesirable inclusions; the role of methane in sintering atmospheres; interface control during the physical vapour deposition of cemented carbide; oxidation of gamma-TiAl materials; and simulation of the thermolysis of metallorganic precursors for Si-C-N ceramics and interface reaction of yttrium silicates with SiC-coated C/C-SiC composites for heat shield applications. A second set of examples, more dependent on competitive nucleation and growth, includes segregation and carburization in multicomponent steels and features a series of sophisticated simulatons using DICTRA software. Interfacial and strain energies become increasingly important in defining phase nucleation and morphology in such problems, but relatively little information is available compared to free energy and diffusion databases. The final section therefore demonstrates how computational thermodynamics, semi-empirical atomistic approaches and first-principles calculations are being used to aid filling this gap in our knowledge. (c) 2006 Elsevier Ltd. All rights reserved.
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| 7. |
- LIU, ZI-KUI, et al.
(författare)
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AN EXPERIMENTAL AND THEORETICAL-STUDY OF CEMENTITE DISSOLUTION IN AN FE-CR-C ALLOY
- 1991
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Ingår i: MET TRANS A-PHYS MET MATER SC. - 0360-2133. ; 22:8, s. 1745-1752
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Tidskriftsartikel (refereegranskat)abstract
- The dissolution of cementite at 910-degrees-C in an Fe-2.06Cr-3.91C (at. pct) alloy is investigated experimentally. The Cr concentration profiles in austenite and cementite are measured by means of the scanning transmission electron microscopy/energy dispersive spectrometry (STEM/EDS) technique at different dissolution times. The measurements show the Cr enrichment in the cementite during the dissolution process. The measurements suggest that the main part of the reaction for this alloy is controlled by Cr diffusion in the cementite or in the austenite matrix. This observation is in agreement with predictions of the local equilibrium hypothesis. The carbide fraction and average particle diameter are evaluated as functions of dissolution time. The Cr enrichment of the cementite results in a supersaturation and a possible decomposition of the cementite. Microstructural evidence for such a decomposition is found by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). A new program package called DICTRA,[11] which is suitable for the simulation of diffusional reactions in multicomponent alloys, has been applied to the present case. The simulation is compared with the experimental data, and a good agreement between the two is found.
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| 8. |
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| 10. |
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| 11. |
- Reddy, Vasudeva Reddy Minnam, et al.
(författare)
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alpha-SnSe thin film solar cells produced by selenization of magnetron sputtered tin precursors
- 2018
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Ingår i: Solar Energy Materials and Solar Cells. - : Elsevier. - 0927-0248 .- 1879-3398. ; 176, s. 251-258
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Tidskriftsartikel (refereegranskat)abstract
- The temperature-pressure-composition phase diagrams of Sn-Se system were calculated using the CALPHAD (CALculation of PHase Diagram) models. The phase diagrams showed the formation of alpha-SnSe phase at selenium-rich side with pressures lower than atmospheric pressure and in the temperature range of 300-500 degrees C. As a first step, the effect of Sn/Se ratio on the phase formation was studied experimentally by selenization of tin metal precursor films using effusion cell evaporation. The Sn/Se ratio was varied by changing the selenium weight in the range of 0.5-1.5 g. The physical properties of the films were studied with suitable characterization techniques and the obtained results showed the formation of single phase alpha-SnSe at 1.0 g of selenium. Further, alpha-SnSe/CdS interface was studied by photoelectron yield spectroscopy (PYS), which showed a 'type-I' band alignment with a valence-band offset (Delta E-v) of 1.3 eV and a conduction-band offset (Delta E-c) of 0.2 eV. Finally, alpha-SnSe solar cells with a device structure of soda-lime glass (SLG)/Mo/alpha-SnSe/CdS/i-ZnO/Al:ZnO/Ni/Ag were fabricated and a power conversation efficiency of 1.42% was achieved at 1.0 g of selenium.
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| 12. |
- Skripnyak, Natalia, 1991-
(författare)
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Theoretical description of Ti and Ti alloys from first principles
- 2020
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Modern world is known for many advanced technologies and solutions to complex problems. Technical progress runs at high speed. In order to most effectively use materials, given to us by Nature, it is important to know their properties. To do laboratory experiments is often too expensive and time consuming. Therefore, it is very important to possess the knowledge and capabilities of studying materials properties without actual experiments. I use different methods based on the laws of Quantum mechanics to conduct my investigations. In this work I studied from first principles properties of titanium and titanium alloys that are of potential interest for various applications. Titanium was chosen because of its unique properties, which are both useful and reveal interesting physics. First, I investigated elastic properties using density functional theory (DFT) in different implementations, such as the projector augmented wave (PAW) and the exact muffin-tin orbitals (EMTO) methods. The single crystal’s elastic constants Cαβ of pure Ti, Ti-V, and Ti-Ni-Al alloys were obtained by calculating the total energy as a function of appropriate strains or stress-strain relations. Disordered substitutional alloys were modeled using a special quasi-random structure (SQS) technique combined with PAW as well as the coherent potential approximation (CPA) combined with EMTO. The concentration dependence of Cαβ and also the family of material characteristics, such as Young’s modulus E, bulk modulus B, shear modulus G, Cauchy pressure Pc, Pugh’s coefficient k, and Poisson’s coefficient ν for the TiV system were estimated and discussed. The elastic properties of alloys in the Ni-Al- Ti system were also calculated and analyzed, as well as the temperaturedependent elastic constants of pure Ti. The influence of the amount of V on the mechanical phases stability of body-centered cubic (bcc) Ti-V alloys was studied. It was found that Ti-rich Ti-V alloys are mechanically unstable in the bcc phase, but at higher concentration of V in the system the mechanical stability is increased. It was found that the Ni-Al-Ti system is mechanically stable in accordance with the requirements of mechanical stability for a cubic crystal. The first-principles calculations yielded solution enthalpies for B2 and bcc solid solution alloys. The enthalpies of bcc Ti-V alloys were calculated from first principles at 0 and 1300 K as a function of concentration using static and molecular dynamics simulations. The enthalpy curves for the B2 Ti-V alloys were described as a function of the V concentration by using the calculated solution enthalpies. The enthalpies of the β-phase Ti-V alloys decrease with increasing concentration of vanadium in the range from 0 to 1. Next, selfdiffusion in pure Ti was studied at high temperature using classical and ab initio molecular dynamics. We reveled a physical mechanism entailing a rapid collective movement of numerous (from two to dozens) neighboring titanium atoms along tangled closed-loop paths in defectfree crystal regions. Further, we addressed the effect of atomic relaxations on the formation enthalpy and the size of the tetra and octa voids in the body-centered cubic (bcc) high entropy alloys (HEA), where one of the principal elements is Ti. These are the alloys with 5 different components in equal proportions, which recently become the objects of extensive research due to their interesting properties, such as, for example, combined toughness and plasticity as well as corrosion resistance. We found that the relaxations are crucial and can change the energetically preferable distribution of elements in the periodic bcc lattice from segregated to random-alloy-like. The tetra and octa voids in HEAs can accommodate interstitial impurities that can be of interest to improve the alloy properties. We found that the distribution of void volumes due to atomic relaxations can be described by a set of Gaussians, whose number depends on the type of the void and the atomic distribution (random vs segregated). It could also be important that the largest volumes of the voids due to atomic relaxations are increased by nearly 25%.
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