TY - JOUR
T1 - Equation of state of solid, liquid and gaseous tantalum from first principles
AU - Miljacic, Ljubomir
AU - Demers, Steven
AU - Hong, Qi Jun
AU - Van De Walle, Axel
N1 - Publisher Copyright:
© 2015 The Authors. Published by Elsevier Ltd.
PY - 2015/12/1
Y1 - 2015/12/1
N2 - We present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å3/atom, temperature as high as 20 000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very low density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.
AB - We present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å3/atom, temperature as high as 20 000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very low density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.
KW - Density functional theory
KW - Equation of state
KW - Tantalum
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U2 - 10.1016/j.calphad.2015.08.005
DO - 10.1016/j.calphad.2015.08.005
M3 - Article
AN - SCOPUS:84941797260
SN - 0364-5916
VL - 51
SP - 133
EP - 143
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
ER -