Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics
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 met...
| Main Authors: | , , , , , , , |
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| Format: | Conference Paper |
| Published: |
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/34427 |
| _version_ | 1848754219731910656 |
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| author | Abrikosov, I. Alling, B. Steneteg, P. Hultberg, L. Hellman, O. Mosyagin, I. Lugovskoy, Andrey Barannikova, S. |
| author_facet | Abrikosov, I. Alling, B. Steneteg, P. Hultberg, L. Hellman, O. Mosyagin, I. Lugovskoy, Andrey Barannikova, S. |
| author_sort | Abrikosov, I. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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 solutions, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. Considering Ti-based alloys, we discuss limitations 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 metal-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-xAl xN, in their high-temperature paramagnetic state. Our results unambiguously demonstrate importance of finite temperature effects in theoretical calculations of thermodynamic properties of materials. |
| first_indexed | 2025-11-14T08:36:56Z |
| format | Conference Paper |
| id | curtin-20.500.11937-34427 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:36:56Z |
| publishDate | 2013 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-344272017-09-13T15:13:28Z Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics Abrikosov, I. Alling, B. Steneteg, P. Hultberg, L. Hellman, O. Mosyagin, I. Lugovskoy, Andrey Barannikova, S. 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 solutions, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. Considering Ti-based alloys, we discuss limitations 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 metal-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-xAl xN, in their high-temperature paramagnetic state. Our results unambiguously demonstrate importance of finite temperature effects in theoretical calculations of thermodynamic properties of materials. 2013 Conference Paper http://hdl.handle.net/20.500.11937/34427 10.1002/9781118663547.ch77 restricted |
| spellingShingle | Abrikosov, I. Alling, B. Steneteg, P. Hultberg, L. Hellman, O. Mosyagin, I. Lugovskoy, Andrey Barannikova, S. Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics |
| title | Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics |
| title_full | Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics |
| title_fullStr | Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics |
| title_full_unstemmed | Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics |
| title_short | Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics |
| title_sort | finite temperature, magnetic,and many-body effects in ab initio simulations of alloy thermodynamics |
| url | http://hdl.handle.net/20.500.11937/34427 |