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Finite Temperature, Magnetic, and Many-Body Effects in Ab Initio Simulations of Alloy Thermodynamics
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
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2013 (English)In: TMS2013 Supplemental Proceedings, John Wiley & Sons, 2013, 617-626 p.Chapter in book (Refereed)
Abstract [en]

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.

Place, publisher, year, edition, pages
John Wiley & Sons, 2013. 617-626 p.
Keyword [en]
Alloy thermodynamics, Ti alloys, (Ti-Al)N, (Cr-Al)N
National Category
Condensed Matter Physics Theoretical Chemistry Inorganic Chemistry Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:liu:diva-136443DOI: 10.1002/9781118663547.ch77ISBN: 9781118605813 (print)ISBN: 9781118663547 (electronic)OAI: oai:DiVA.org:liu-136443DiVA: diva2:1087779
Available from: 2017-04-10 Created: 2017-04-10 Last updated: 2017-04-21Bibliographically approved
In thesis
1. Development and applications of theoretical algorithms for simulations of materials at extreme conditions
Open this publication in new window or tab >>Development and applications of theoretical algorithms for simulations of materials at extreme conditions
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Materials at extreme conditions exhibit properties that differ substantially from ambient conditions. High pressure and high temperature expose anharmonic, non-linear behavior, and can provoke phase transitions among other effects. Experimental setups to study that sort of effects are typically costly and experiments themselves are laborious. It is common to apply theoretical techniques in order to provide a road-map for experimental research. In this thesis I cover computational algorithms based on first-principles calculations for high-temperature and high-pressure conditions. The two thoroughly described algorithms are: 1) the free energy studies using temperature-dependent effective potential method (TDEP), and 2) a higher-order elastic constants calculation procedure. The algorithms are described in an easy to follow manner with motivation for every step covered.

The Free energy calculation algorithm is demonstrated with applications to hexagonal close-packed Iron at the conditions close to the inner Earth Core’s. The algorithm of elastic constants calculation is demonstrated with application to Molybdenum, Tantalum, and Niobium. Other projects included in the thesis are the study of effects of van der Waals corrections on the graphite and diamond equations of state.

Abstract [sv]

Material vid extrema förhållanden uppvisar egenskaper som skiljer sig avsevärt från omgivningsförhållanden. Högt tryck och hög temperatur exponera anharmonicity, icke-linjärt beteende, och kan framkalla fasövergångar bland andra effekter. Experimentella uppställningar för att studera denna typ av effekter är vanligtvis dyra och experiment själva är mödosam. Det är vanligt att tillämpa teoretiska metoder för att ge en färdplan för experimentell forskning. I denna avhandling täcker jag beräkningsalgoritmer baserat på första principer beräkningar för hög temperatur och högt tryck. De två grundligt beskrivna algoritmer är: 1) den fria energin studier med temperaturberoende effektiv potentiell metod (TDEP), och 2) en högre ordning elastiska konstantberäkningsproceduren. Algoritmerna beskrivs i en lätt att följa sätt med motivation för varje steg som omfattas.

Den fria energiberäkningsalgoritm visas med program till hexagonal tätpackad järn på villkoren nära jordens inre kärna. Algoritmen av elastiska konstanter beräkning demonstreras med tillämpning till molybden, tantal, och niob. Andra projekt som ingår i avhandlingen är effekterna av van der Waals-korrigeringar på tillståndsekvation och elastiska konstanter i grafit och diamant.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2017. 85 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1844
National Category
Condensed Matter Physics Other Physics Topics Atom and Molecular Physics and Optics Other Materials Engineering Theoretical Chemistry
Identifiers
urn:nbn:se:liu:diva-136447 (URN)10.3384/diss.diva-136447 (DOI)9789176855430 (ISBN)
Public defence
2017-04-28, Planck, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
Opponent
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Available from: 2017-04-10 Created: 2017-04-10 Last updated: 2017-04-21Bibliographically approved

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Abrikosov, Igor A.Alling, BjörnSteneteg, PeterHellman, OlleYu Mosyagin, Igor
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