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Ab initio calculations of the melting temperatures of refractory bcc metals

Wang, L. G. and van de Walle, A. (2011) Ab initio calculations of the melting temperatures of refractory bcc metals. Physical Chemistry Chemical Physics, 14 (4). pp. 1529-1534. ISSN 1463-9076.

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We present ab initio calculations of the melting temperatures for bcc metals Nb, Ta and W. The calculations combine phase coexistence molecular dynamics (MD) simulations using classical embedded-atom method potentials and ab initio density functional theory free energy corrections. The calculated melting temperatures for Nb, Ta and W are, respectively, within 3%, 4%, and 7% of the experimental values. We compare the melting temperatures to those obtained from direct ab initio molecular dynamics simulations and see if they are in excellent agreement with each other. The small remaining discrepancies with experiment are thus likely due to inherent limitations associated with exchange–correlation energy approximations within density-functional theory.

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van de Walle, A.0000-0002-3415-1494
Additional Information:© 2012 The Owner Societies. Received 25 Sep 2011, Accepted 21 Nov 2011. First published on the web 12 Dec 2011. The authors thank Prof. Dario Alfè at University College London for providing us their NPH molecular dynamics simulation codes used in ref. 18. Discussions with Qijun Hong, Ljubomir Miljacic, and Pratyush Tiwary are gratefully acknowledged. This research was supported by NSF through TeraGrid resources provided by NCSA and TACC under grant DMR050013N and by ONR under grant N00014-11-1-0261.
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NSF TeraGridDMR050013N
Office of Naval Research (ONR)N00014-11-1-0261
Issue or Number:4
Record Number:CaltechAUTHORS:20120203-105347619
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Official Citation:Ab initio calculations of the melting temperatures of refractory bcc metals L. G. Wang and A. van de Walle Phys. Chem. Chem. Phys., 2012, 14, 1529-1534 DOI: 10.1039/C1CP23036K
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:29123
Deposited By: Ruth Sustaita
Deposited On:03 Feb 2012 19:11
Last Modified:09 Mar 2020 13:19

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