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Issue 4, 2012
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Ab initio calculations of the melting temperatures of refractory bcc metals

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Abstract

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.

Graphical abstract: Ab initio calculations of the melting temperatures of refractory bcc metals

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Publication details

The article was received on 25 Sep 2011, accepted on 21 Nov 2011 and first published on 12 Dec 2011


Article type: Paper
DOI: 10.1039/C1CP23036K
Citation: Phys. Chem. Chem. Phys., 2012,14, 1529-1534
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    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
    DOI: 10.1039/C1CP23036K

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