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- Abrikosov, Igor, et al.
(författare)
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Theoretical description of pressure-induced phase transitions: a case study of Ti-V alloys
- 2015
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Ingår i: 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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Tidskriftsartikel (refereegranskat)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.
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