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Theoretical descrip...
Theoretical description of pressure-induced phase transitions: a case study of Ti-V alloys
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- Abrikosov, Igor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan,NUST MISIS, Russia
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- Ponomareva, A. V. (author)
- NUST MISIS, Russia
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- Nikonov, A. Yu. (author)
- National Research Tomsk State University, Russia; SB RAS, Russia
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- Zharmukhambetova, A. M. (author)
- National Research Tomsk State University, Russia
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- Mosyagin, Igor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan,NUST MISIS, Russia
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- Lugovskoy, A. V. (author)
- NUST MISIS, Russia
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- Hellman, Olle (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Lind, Hans (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Dmitriev, A. I. (author)
- National Research Tomsk State University, Russia; SB RAS, Russia
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- Barannikova, S. A. (author)
- National Research Tomsk State University, Russia; SB RAS, Russia
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(creator_code:org_t)
- 2015-01-02
- 2015
- English.
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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
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- phase stability; first-principles calculations; Ti-V alloys; high pressure
Publication and Content Type
- ref (subject category)
- art (subject category)
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