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Title: Equation of state of solid, liquid and gaseous tantalum from first principles

Here, 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 Å 3/atom, temperature as high as 20000 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Brown Univ., Providence, RI (United States). School of Engineering; California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
  3. Brown Univ., Providence, RI (United States). School of Engineering; California Inst. of Technology (CalTech), Pasadena, CA (United States). Division of Chemistry and Chemical Engineering
  4. Brown Univ., Providence, RI (United States). School of Engineering
Publication Date:
Grant/Contract Number:
FC52-08NA28613; N00014-12-1-0196
Type:
Published Article
Journal Name:
Calphad
Additional Journal Information:
Journal Volume: 51; Journal Issue: C; Journal ID: ISSN 0364-5916
Publisher:
Elsevier
Research Org:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; tantalum; equation of state; density functional theory
OSTI Identifier:
1249812
Alternate Identifier(s):
OSTI ID: 1438471

Miljacic, Ljubomir, Demers, Steven, Hong, Qi-Jun, and van de Walle, Axel. Equation of state of solid, liquid and gaseous tantalum from first principles. United States: N. p., Web. doi:10.1016/j.calphad.2015.08.005.
Miljacic, Ljubomir, Demers, Steven, Hong, Qi-Jun, & van de Walle, Axel. Equation of state of solid, liquid and gaseous tantalum from first principles. United States. doi:10.1016/j.calphad.2015.08.005.
Miljacic, Ljubomir, Demers, Steven, Hong, Qi-Jun, and van de Walle, Axel. 2015. "Equation of state of solid, liquid and gaseous tantalum from first principles". United States. doi:10.1016/j.calphad.2015.08.005.
@article{osti_1249812,
title = {Equation of state of solid, liquid and gaseous tantalum from first principles},
author = {Miljacic, Ljubomir and Demers, Steven and Hong, Qi-Jun and van de Walle, Axel},
abstractNote = {Here, 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 20000 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.},
doi = {10.1016/j.calphad.2015.08.005},
journal = {Calphad},
number = C,
volume = 51,
place = {United States},
year = {2015},
month = {9}
}