Theoretical description of pressure-induced phase transitions: a case study of Ti–V alloys

† This paper was presented at the LIIth European High Pressure Research Group (EHPRG 52) Meeting in Lyon (France), 7–12 September 2014.

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.

Keywords:

• first-principles calculations
• phase stability
• high pressure
• Ti–V alloys

Disclosure statement

No potential conflict of interest was reported by the authors.

Notes

† This paper was presented at the LIIth European High Pressure Research Group (EHPRG 52) Meeting in Lyon (France), 7–12 September 2014.

Additional information

Funding

This work was supported by Ministry of Education and Science of the Russian Federation [grant number 14.Y26.31.0005]; SSF [grant number SRL 10-0026]; Russian Foundation for Basic Researches [grant number 13-02-00606a]; Tomsk State University Academic D.I. Mendeleev Fund Program and the Program of Fundamental Research of State Academies of Sciences for the period 2013–2020 years are gratefully acknowledged.