FIRST-PRINCIPLES HIGH-PRESSURE ELASTIC AND THERMODYNAMIC PROPERTIES OF TANTALUM
2011 ◽
Vol 25
(10)
◽
pp. 1393-1407
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Keyword(s):
The all-electron full-potential linearized muffin-tin orbital method, by means of quasi-harmonic Debye model, is applied to investigate the elastic constant and thermodynamic properties of body-centered-cubic tantalum (bcc Ta). The calculated elastic constants of bcc Ta at 0 K is consistent with the previous experimental and theoretical results. Our calculations give the correct trends for the pressure dependence of elastic constants. By using the convenient quasi-harmonic Debye model, we refined the thermal equations of state. The thermal expansivity and some other thermal properties agree well with the previous experimental and theoretical results.
2015 ◽
Vol 29
(34)
◽
pp. 1550222
◽
2017 ◽
Vol 31
(32)
◽
pp. 1750254
2019 ◽
Vol 33
(06)
◽
pp. 1950030
◽
Keyword(s):
2016 ◽
Vol 71
(1)
◽
pp. 1-8
◽
2016 ◽
Vol 30
(35)
◽
pp. 1650414
◽