Finite Temperature, Magnetic, and Many-Body Effects in Ab Initio Simulations of Alloy Thermodynamics

Abrikosov, Igor A.Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten (författare)

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.

Alling, BjörnLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)bjoal69 (författare)
Steneteg, PeterLinköpings universitet,Medie- och Informationsteknik,Tekniska fakulteten(Swepub:liu)petst55 (författare)
Hultberg, LasseLinköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten (författare)
Hellman, OlleLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)olohe96 (författare)
Yu Mosyagin, IgorLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Department of Theoretical Physics and Quantum Technologies, National Research, Technological University MISiS, Moscow, Russia(Swepub:liu)igomo87 (författare)
Lugovskoy, Andrey V.Department of Theoretical Physics and Quantum Technologies, National Research, Technological University MISiS, Russia (författare)
Barannikova, Svetlana A.Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Science, Tomsk, Russia; Department of Physics and Engineering, Tomsk State University, Tomsk, Russia (författare)
Linköpings universitetTeoretisk Fysik (creator_code:org_t)

Ingår i:TMS2013 Supplemental ProceedingsHoboken, NJ, USA : John Wiley & Sons, s. 617-62697811186058139781118663547

Av författaren/redakt...: Abrikosov, Igor ...; Alling, Björn; Steneteg, Peter; Hultberg, Lasse; Hellman, Olle; Yu Mosyagin, Igo ...; visa fler...; Lugovskoy, Andre ...; Barannikova, Sve ...; visa färre...

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