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Theoretical description of pressure-induced phase transitions: a case study of Ti-V alloys
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. NUST MISIS, Russia.
National Research Tomsk State University, Russia; SB RAS, Russia.
National Research Tomsk State University, Russia.
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2015 (English)In: High Pressure Research, ISSN 0895-7959, Vol. 35, no 1, 42-48 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Taylor andamp; Francis: STM, Behavioural Science and Public Health Titles , 2015. Vol. 35, no 1, 42-48 p.
Keyword [en]
phase stability; first-principles calculations; Ti-V alloys; high pressure
National Category
Physical Sciences
URN: urn:nbn:se:liu:diva-114586DOI: 10.1080/08957959.2014.992896ISI: 000348672100007OAI: diva2:791446

Funding Agencies|Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; SSF [SRL 10-0026]; Russian Foundation for Basic Researches [13-02-00606a]; Tomsk State University Academic D.I. Mendeleev Fund Program; Program of Fundamental Research of State Academies of Sciences

Available from: 2015-02-27 Created: 2015-02-26 Last updated: 2015-03-04

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