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

Abrikosov, Igor (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan,NUST MISIS, Russia

Nikonov, A. Yu. (author): National Research Tomsk State University, Russia; SB RAS, Russia

Zharmukhambetova, A. M. (author): National Research Tomsk State University, Russia

Mosyagin, Igor (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan,NUST MISIS, Russia

Hellman, Olle (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan

Lind, Hans (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan

Dmitriev, A. I. (author): National Research Tomsk State University, Russia; SB RAS, Russia

Barannikova, S. A. (author): National Research Tomsk State University, Russia; SB RAS, Russia

(creator_code:org_t)

2015-01-02
2015
English.
In: High Pressure Research. - : Taylor andamp; Francis: STM, Behavioural Science and Public Health Titles. - 0895-7959 .- 1477-2299. ; 35:1, s. 42-48

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Abstract Subject headings

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.

By the author/editor: Abrikosov, Igor; Ponomareva, A. V ...; Nikonov, A. Yu.; Zharmukhambetova ...; Mosyagin, Igor; Lugovskoy, A. V.; show more...; Hellman, Olle; Lind, Hans; Dmitriev, A. I.; Barannikova, S. ...; show less...

About the subject

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