| 1. |
- Abrikosov, Igor, et al.
(författare)
-
Theoretical description of pressure-induced phase transitions: a case study of Ti-V alloys
- 2015
-
Ingår i: High Pressure Research. - : Taylor andamp; Francis: STM, Behavioural Science and Public Health Titles. - 0895-7959 .- 1477-2299. ; 35:1, s. 42-48
-
Tidskriftsartikel (refereegranskat)abstract
- We discuss theoretical description of pressure-induced phase transitions by means of first-principles calculations in the framework of density functional theory. We illustrate applications of theoretical tools that allow one to take into account configurational and vibrational disorders, considering Ti-V alloys as a model system. The universality of the first-principles theory allows us to apply it in studies of different phenomena that occur in the Ti-V system upon compression. Besides the transitions between different crystal structures, we discuss isostructural transitions in bcc Ti-V alloys. Moreover, we present arguments for possible electronic transitions in this system, which may explain peculiar behaviour of elastic properties of V upon compression.
|
|
| 2. |
- Walls, B., et al.
(författare)
-
Nanodomain structure of single crystalline nickel oxide
- 2021
-
Ingår i: Scientific Reports. - : Nature Portfolio. - 2045-2322. ; 11:1
-
Tidskriftsartikel (refereegranskat)abstract
- In this work we present a comprehensive study of the domain structure of a nickel oxide single crystal grown by floating zone melting and suggest a correlation between point defects and the observed domain structure. The properties and structure of domains dictate the dynamics of resistive switching, water splitting and gas sensing, to name but a few. Investigating the correlation between point defects and domain structure can provide a deeper understanding of their formation and structure, which potentially allows one to tailor domain structure and the dynamics of the aforementioned applications. A range of inhomogeneities are observed by diffraction and microscopy techniques. X-ray and low-energy electron diffraction reveal domains on the submicron- and nanometer-scales, respectively. In turn, these domains are visualised by atomic force and scanning tunneling microscopy (STM), respectively. A comprehensive transmission electron microscopy (TEM) study reveals inhomogeneities ranging from domains of varying size, misorientation of domains, variation of the lattice constant and bending of lattice planes. X-ray photoelectron spectroscopy and electron energy-loss spectroscopy indicate the crystal is Ni deficient. Density functional theory calculations-considering the spatial and electronic disturbance induced by the favourable nickel vacancy-reveal a nanoscale distortion comparable to STM and TEM observations. The different inhomogeneities are understood in terms of the structural relaxation induced by ordering of nickel vacancies, which is predicted to be favourable.
|
|
| 3. |
- Barannikova, S. A., et al.
(författare)
-
Influence of stresses on structure and properties of Ti and Zr-based alloys from first-principles simulations
- 2015
-
Ingår i: INTERNATIONAL SCIENTIFIC CONFERENCE OF YOUNG SCIENTISTS: ADVANCED MATERIALS IN CONSTRUCTION AND ENGINEERING. - : IOP Publishing.
-
Konferensbidrag (refereegranskat)abstract
- Computer simulations in the framework of the Density Functional Theory have become an established tool for computer simulations of materials properties. In most cases, however, information is obtained at ambient conditions, preventing design of materials for applications at extreme conditions. In this work we employ ab initio calculations to investigate the influence of stresses on structure and stability of Ti-Mo and Zr-Nb alloys, an important class of construction materials. Calculations reproduce known phase stability trends in these systems, and we resolve the controversy regarding the stability of body-centered cubic solid solution in Mo-rich Ti-Mo alloys against the isostructural decomposition. Calculated results are explained in terms of the electronic structure effects, as well as in terms of physically transparent thermodynamic arguments that relate phase stability to deviations of concentration dependence of atomic volume from the linear behavior.
|
|
| 4. |
- Khvan, A. V., et al.
(författare)
-
Thermodynamic properties of tin: Part I Experimental investigation, ab-initio modelling of alpha-, beta-phase and a thermodynamic description for pure metal in solid and liquid state from 0 K
- 2019
-
Ingår i: Calphad. - : PERGAMON-ELSEVIER SCIENCE LTD. - 0364-5916 .- 1873-2984. ; 65, s. 50-72
-
Tidskriftsartikel (refereegranskat)abstract
- Thermodynamic data for crystalline white and grey tin were assessed using an extended Einstein model from 0 K. Ab-initio simulations in the framework of density functional theory (DFT) with the quasiharmonic approximation (QHA) were carried out to define the heat capacities for both phases of tin from 0 K up to room temperatures. Good agreement was observed between theoretical and experimental heat capacities, which makes it possible to combine theoretical and experimental data to determine the standard entropies. Data for the liquid phase were described using a two state model. During the assessment, careful analysis of the experimental data was carried out. In order to fulfil the need for a precise evaluation of S-298(o) we needed to use an additional technique using multiple Einstein functions, which allows the experimental heat capacity and enthalpy data for the solid phase to be approximated accurately from 0 K up to the melting point and to estimate solid phase transition entropy and enthalpy which are difficult to measure due to a high activation barrier. Additional measurements of heat capacity were carried out where existing data were scarce.
|
|
| 5. |
- Sidnov, K. P., et al.
(författare)
-
Effect of alloying on elastic properties of ternary Ni-Al-Ti system: Experimental validation
- 2016
-
Ingår i: Journal of Alloys and Compounds. - : ELSEVIER SCIENCE SA. - 0925-8388 .- 1873-4669. ; 688, s. 534-541
-
Tidskriftsartikel (refereegranskat)abstract
- Using combustion synthesis approach we fabricated B2 NiAl intermetallic compound as well as quasibinary Ni(Al50Ti50) alloy, where half Al atoms are randomly substituted by transitional metal Ti. Youngs modulus for synthesized materials was measured and appeared to be 222 +/- 10 GPa for NiAl and 175 +/- 15 GPa for Ni(Al50Ti50) phases. Using first-principles simulations in the framework of the Density Functional Theory, we investigate the elastic properties of Ni(Al1-xTix) system, including single-crystal, as well as polycrystalline elastic moduli. Direct comparison of the experimental and theoretical values of the Youngs modulus demonstrates that the employed theoretical approach allows carefully predict elastic properties of NiAl-based intermetallics. In particular, we predict that alloying NiAl with Ti should increase the ductility of the intermetallic phase. (C) 2016 Elsevier B.V. All rights reserved.
|
|
| 6. |
- Skripnyak, Natalia, 1991-, et al.
(författare)
-
Mixing enthalpies of alloys with dynamical instability : bcc Ti-V system
- 2020
-
Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 188, s. 145-154
-
Tidskriftsartikel (refereegranskat)abstract
- Enthalpy of mixing is among the key materials parameters to determine phase stability and phase transformations in solid solutions. The possibility to predict it from first principles in the framework of the density functional theory is one of the corner stones of the modern materials modeling and the future data-driven materials design. Here we have considered body-centered cubic (bcc) Ti-V alloys, a system with high potential for aerospace, automotive biomedical and energy applications, which is known to exhibit the dynamical instability of the crystal lattice for Ti-rich alloys at low temperature. We have calculated the mixing enthalpies ΔH of bcc Ti-V alloys in the whole interval of concentration at high temperature using ab initio molecular dynamics (AIMD) simulations. A comparison with state-of-the-art static calculations at temperature 0 K shows drastic difference between the two methods: while AIMD predicts positive values of ΔH in the whole range of concentrations, the static zero-temperature simulations result in negative values of ΔH for Ti-rich alloys. We have measured the mixing enthalpy of bcc Ti-V alloys experimentally at 1073 K using an isoperibol high temperature Tian-Calvet calorimeter and found that the enthalpies are positive, in agreement with our finite temperature AIMD calculations. We attribute the failure of the standard static calculations of ΔH to lattice distortions associated with the dynamical instability of bcc Ti-V alloys at zero temperature and argue that the effect should be generally important in theoretical predictions of thermodynamic properties, especially for systems with dynamical instability.
|
|
| 7. |
- Yu Nikonov, A., et al.
(författare)
-
Calculation of Mechanical Properties of BCC Ti-Nb Alloys
- 2015
-
Ingår i: INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2015. - : AMER INST PHYSICS. - 9780735413306
-
Konferensbidrag (refereegranskat)abstract
- We have calculated mechanical properties of bcc Ti-Nb alloys in the framework of the first-principles approach using the exact muffin-tin orbital method. The results obtained quantitatively correlate well with known experimental data and can be used in order to design new materials based on of Ti alloys intended for various applications, e.g. for bio-medical applications.
|
|
| 8. |
- Abrikosov, Igor, et al.
(författare)
-
Theoretical Modeling of Thermodynamic and Mechanical Properties of the Pure Components of Ti and Zr Based Alloys Using the Exact Muffin-Tin Orbitals Method
- 2014
-
Ingår i: Russian Physics Journal. - : Springer Verlag (Germany). - 1064-8887 .- 1573-9228. ; 56:9, s. 1030-1038
-
Tidskriftsartikel (refereegranskat)abstract
- The exact muffin-tin orbitals (EMTO) method belongs to the third and latest generation of first-principles methods of calculating the electronic structure of materials in the so-called approximation of muffin-tin (MT) orbitals within the framework of the density functional theory. A study has been performed of its applicability for modeling the thermodynamic and mechanical properties of the pure components of Ti and Zr based alloys. The total energies of Ti, Zr, Nb, V, Mo, and Al are calculated in three crystal structures - face-centered cubic (FCC), body-centered cubic (BCC), and hexagonal close-packed (HCP). For all of these elements and crystal structures, we have calculated the theoretical values of the lattice constants, elastic constants, and equations of state. The stable crystal structures have been determined. In all cases, calculations by the EMTO method predict the correct structure of the ground state. For stable structures we compared the obtained results with experiment and with calculations using full potential methods. We have demonstrated the reliability of the EMTO method and conclude that its further application for effective modeling of the properties of disordered alloys based on Ti and Zr is possible.
|
|
| 9. |
- Abrikosov, Igor A., et al.
(författare)
-
Finite Temperature, Magnetic, and Many-Body Effects in Ab Initio Simulations of Alloy Thermodynamics
- 2013
-
Ingår i: TMS2013 Supplemental Proceedings. - Hoboken, NJ, USA : John Wiley & Sons. - 9781118605813 - 9781118663547 ; , s. 617-626
-
Bokkapitel (refereegranskat)abstract
- Ab initio electronic structure theory is known as a useful tool for prediction of materials properties. However, majority of simulations still deal with calculations in the framework of density functional theory with local or semi-local functionals carried out at zero temperature. We present new methodological solution.s, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. Considering Ti-based alloys, we discuss !imitations of the quasiharmonic approximation for the treatment of lattice vibrations, and present an accurate and easily extendable method to calculate free ,energies of strongly anharmonic solids. We underline the necessity to going beyond the state-of-the-art techniques for the determination of effective cluster interactions in systems exhibiting mctal-to-insulator transition, and describe a unified cluster expansion approach developed for this class of materials. Finally, we outline a first-principles method, disordered local moments molecular dynamics, for calculations of thermodynamic properties of magnetic alloys, like Cr1-x,.AlxN, in their high-temperature paramagnetic state. Our results unambiguously demonstrate importance of finite temperature effects in theoretical calculations ofthermodynamic properties ofmaterials.
|
|
| 10. |
- Isaeva, E. I., et al.
(författare)
-
Ab initio phonon calculations for Ll(2) Ni3Al and B2NiAl
- 2004
-
Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 129:12, s. 809-814
-
Tidskriftsartikel (refereegranskat)abstract
- The phonon spectra and phonon density of states of the Ni3Al and NiAl intermetallic compounds are calculated from first principles using the linear response method in conjunction with ultrasoft pseudopotentials. The calculated phonon dispersion curves are in good agreement with available experimental results from inelastic neutron scattering.
|
|
