| 1. |
- Abrikosov, Igor, 1965-, et al.
(author)
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Local environment effects in random metallic alloys
- 2005. - 1
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In: The Science of Complex Alloy Phases. - USA : TMS. - 087339593X - 9780873395939 ; , s. 87-108
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Book chapter (other academic/artistic)abstract
- This book is published in honor of the 2005 Hume-Rothery Award Recipient, Uichiro Mizutani. It emphasizes both theoretical and experimental aspects of electronic, structural, and thermodynamic properties of complex alloy phases. Leading experts provide an assessment of our current understanding of the structural properties of complex materials, including quasicrystalline and amorphous alloys. Special emphasis is placed on our understanding of why nature is able to stabilize complex atomic arrangements and on recent results related to structurally complex alloy phases. These topics, in the spirit of the work carried out by U. Mizutani, constitute the main theme of the book
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| 2. |
- Belonoshko, Anatoly, et al.
(author)
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Elastic properties of body-centered cubic iron in Earth's inner core
- 2022
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In: Physical Review B. - : American Physical Society (APS). - 2469-9950 .- 2469-9969. ; 105:18
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Journal article (peer-reviewed)abstract
- The solid Earth's inner core (IC) is a sphere with a radius of about 1300 km in the center of the Earth. The information about the IC comes mainly from seismic studies. The composition of the IC is obtained by matching the seismic data and properties of candidate phases subjected to high pressure (P) and temperature (T). The close match between the density of the IC and iron suggests that the main constituent of the IC is iron. However, the stable phase of iron is still a subject of debate. One such iron phase, the body-centered cubic phase (bcc), is dynamically unstable at pressures of the IC (330-364 GPa) and low T but gets stabilized at high T characteristic of the IC (5000-7000 K). So far, ab initio molecular dynamics (AIMD) studies attempted to compute the bcc elastic properties for a small (order of 102) number of atoms. The mechanism of the bcc stabilization cannot be enabled in such cells and that has led to erroneous results. Here we apply AIMD to compute elastic moduli and sound velocities of the Fe bcc phase for a 2000 Fe atom computational cell, which is a cell of unprecedented size for ab initio calculations of iron. Unlike in previous ab initio calculations, both the longitudinal and the shear sound velocities of the Fe bcc phase closely match the properties of the IC material at P = 360 GPa and T = 6600 K, likely the PT conditions in the IC. The calculated density of the bcc iron at these PT conditions is just 3% higher than the density of the IC material according to the Preliminary Earth Model. This suggests that the widely assumed amount of light elements in the IC may need a reconsideration. The anisotropy of the bcc phase is an exact match to the most recent seismic studies.
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| 3. |
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| 4. |
- Eriksson, Peter, et al.
(author)
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Cerium oxide nanoparticles with antioxidant capabilities and gadolinium integration for MRI contrast enhancement
- 2018
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In: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 8
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Journal article (peer-reviewed)abstract
- The chelating gadolinium-complex is routinely used as magnetic resonance imaging (MRI) -contrast enhancer. However, several safety issues have recently been reported by FDA and PRAC. There is an urgent need for the next generation of safer MRI-contrast enhancers, with improved local contrast and targeting capabilities. Cerium oxide nanoparticles (CeNPs) are designed with fractions of up to 50% gadolinium to utilize the superior MRI-contrast properties of gadolinium. CeNPs are well-tolerated in vivo and have redox properties making them suitable for biomedical applications, for example scavenging purposes on the tissue-and cellular level and during tumor treatment to reduce in vivo inflammatory processes. Our near edge X-ray absorption fine structure (NEXAFS) studies show that implementation of gadolinium changes the initial co-existence of oxidation states Ce3+ and Ce4+ of cerium, thereby affecting the scavenging properties of the nanoparticles. Based on ab initio electronic structure calculations, we describe the most prominent spectral features for the respective oxidation states. The as-prepared gadolinium-implemented CeNPs are 3-5 nm in size, have r(1)-relaxivities between 7-13 mM(-1) s(-1) and show clear antioxidative properties, all of which means they are promising theranostic agents for use in future biomedical applications.
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| 5. |
- Fallqvist, Amie, et al.
(author)
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Evidence for B1-cubic SiNx by Aberration-Corrected Analytical STEM
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Other publication (other academic/artistic)abstract
- The crystal structure of epitaxially stabilized SiNx layers on TiN(001) was investigated by analytical aberration corrected electron microscopy. Atomically resolved images of the structure, which were acquired by scanning transmission electron microscopy using high angle annular dark field and annular bright field detectors, are used to identify the B1-cubic structure of SiNx. To corroborate the acquired images, image simulations were performed using candidate structures. Complementary to imaging, spatially resolved electron energy loss spectroscopy of the epitaxial SiNx layers was performed to acquire the symmetry specific nitrogen near edge fine-structure. Finally, full potential calculations performed to determine the near edge structure from candidate crystal structures confirms the existence of B1-cubic SiNx.
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| 6. |
- Fallqvist, Amie, et al.
(author)
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Resolving the debated atomic structure of the metastable cubic SiNx tissue phase in nanocomposites with TiN
- 2018
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In: Physical Review Materials. - : American Physical Society. - 2475-9953. ; 2:9
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Journal article (peer-reviewed)abstract
- The TiN/SiNx nanocomposite and nanolaminate systems are the archetype for super if not ultrahard materials. Yet, the nature of the SiNx tissue phase is debated. Here, we show by atomically resolved electron microscopy methods that SiNx is epitaxially stabilized in a NaCl structure on the adjacent TiN(001) surfaces. Additionally, electron energy loss spectroscopy, supported by first-principles density functional theory calculations infer that SiNx hosts Si vacancies.
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| 7. |
- Granroth, Sari, et al.
(author)
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Investigation of interface properties of Ni/Cu multilayers by high kinetic energy photoelectron spectroscopy
- 2009
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In: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121 .- 1550-235X. ; 80:9
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Journal article (peer-reviewed)abstract
- High kinetic-energy photoelectron spectroscopy (HIKE) or hard x-ray photoelectron spectroscopy has been used to investigate the alloying of Ni/Cu (100) multilayers. Relative intensities of the corelevels and their chemical shifts derived from binding energy changes are shown to give precise information on physicochemical properties and quality of the buried layers. Interface roughening, including kinetic properties such as the rate of alloying, and temperature effects on the processes can be analyzed quantitatively. Using HIKE, we have been able to precisely follow the deterioration of the multilayer structure at the atomic scale and observe the diffusion of the capping layer into the multilayer structure which in turn is found to lead to a segregation in the ternary system. This is of great importance for future research on multilayered systems of this kind. Our experimental data are supplemented by first-principles theoretical calculations of the core-level shifts for a ternary alloy to allow for modeling of the influence of capping materials on the chemical shifts.
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| 8. |
- Granroth, Sari, et al.
(author)
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Understanding interface properties from high kinetic energy photoelectron spectroscopy and first principles theory
- 2011
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In: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048 .- 1873-2526. ; 183:1-3, s. 80-93
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Research review (peer-reviewed)abstract
- Advances in instrumentation regarding 3rd generation synchrotron light sources and electron spectrometers has enabled the field of high kinetic energy photoelectron spectroscopy (HIKE) (also often denoted hard X-ray photoelectron spectroscopy (HX-PES or HAXPES)). Over the last years, the amount of investigations that relies on the HIKE method has increased dramatically and can arguably be said to have given a rebirth of the interest in photoelectron spectroscopy in many areas. It is in particular the much increased mean free path at higher kinetic energies in combination with the elemental selectivity of the core level spectroscopies in general that has lead to this fact, as it makes it possible to investigate the electronic structure of materials with a substantially reduced surface sensitivity. In this review we demonstrate how HIKE can be used to investigate the interface properties in multilayer systems. Relative intensities of the core level photoelectron peaks and their chemical shifts derived from binding energy changes are found to give precise information on physico-chemical properties and quality of the buried layers. Interface roughening, including kinetic properties such as the rate of alloying, and temperature effects on the processes can be analyzed quantitatively. We will also provide an outline of the theoretical framework that is used to support the interpretation of data. We provide examples from our own investigations of multilayer systems which comprises both systems of more model character and a multilayer system very close to real applications in devices that are considered to be viable alternative to the present read head technology. The experimental data presented in this review is exclusively recorded at the BESSY-II synchrotron at the Helmholtz-Zentrum Berlin fur-Materialien und Energie. This HIKE facility is placed at the bending magnet beamline KMC-1, which makes it different from several other facilities which relies on undulators as the source. We will therefore also briefly describe some of the salient design features of this facility.
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| 9. |
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| 10. |
- Göransson Asker, Christian, et al.
(author)
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Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems
- 2005
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 72:13
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Journal article (peer-reviewed)abstract
- According to the so-called Janak’s theorem, the eigenstates of the Kohn-Sham Hamiltonian are given by the derivative of the total energy with respect to the occupation numbers of the corresponding one-electron states. The linear dependence of the Kohn-Sham eigenvalues on the occupation numbers is often assumed in order to use the Janak’s theorem in applications, for instance, in calculations of the core-level shifts in materials by means of the Slater-Janak transition state model. In this work first-principles density-functional theory calculations using noninteger occupation numbers for different core states in 24 different random alloy systems were carried out in order to verify the assumptions of linearity. It is found that, to a first approximation, the Kohn-Sham eigenvalues show a linear behavior as a function of the occupation numbers. However, it is also found that deviations from linearity have observable effects on the core-level shifts for some systems. A way to reduce the error with minimal increase of computational efforts is suggested.
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