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

Journal Article · · Calphad
 [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
+ Show Author Affiliations

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.

Research Organization:
California Institute of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF)
Grant/Contract Number:
FC52-08NA28613; N00014-12-1-0196
OSTI ID:
1249812
Alternate ID(s):
OSTI ID: 1438471
Journal Information:
Calphad, Journal Name: Calphad Vol. 51 Journal Issue: C; ISSN 0364-5916
Publisher:
ElsevierCopyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 18 works
Citation information provided by
Web of Science

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Figures / Tables (15)

Figure 1(p. 6)figure Figure 1
Figure 2(p. 9)figure Figure 2
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Figure 11(p. 23)figure Figure 11
Figure 12(p. 25)figure Figure 12
Table 1(p. 25)table Table 1
Figure 13(p. 26)figure Figure 13
Figure 14(p. 29)figure Figure 14

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Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
tantalum
equation of state
density functional theory