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Published December 2015 | Published + Supplemental Material
Journal Article Open

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


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 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.

Additional Information

© 2015 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license(http://creativecommons.org/licenses/by-nc-nd/4.0/). Received 4 May 2015; Received in revised form 23 August 2015; Accepted 25 August 2015; Available online 18 September 2015. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award no. DE-FC52-08NA28613, by the US Office of Naval Research under Grant N00014-12-1-0196 by the National Science Foundation through TeraGrid and XSEDE resources provided by NCSA, SDSC and TACC.

Attached Files

Published - 1-s2.0-S0364591615300134-main.pdf

Supplemental Material - mmc1.zip

Supplemental Material - mmc2.zip

Supplemental Material - mmc3.mp4

Supplemental Material - mmc4.pdf

Supplemental Material - mmc5.zip

Supplemental Material - mmc6.zip


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August 22, 2023
August 22, 2023