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PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary: PHYSICAL REVIEW B 84, 092102 (2011)
Melting temperature of tungsten from two ab initio approaches
L. G. Wang and A. van de Walle
Division of Engineering and Applied Sciences, California Institute of Technology, Pasadena, California 91125, USA
D. Alf`e
Department of Earth Sciences and Department of Physics and Astronomy, Thomas Young Centre at UCL,
and London Centre for Nanotechnology, UCL, Gower Street, London WC1E 6BT, United Kingdom
(Received 17 June 2011; published 2 September 2011)
We have calculated the melting temperature of tungsten by two ab initio approaches. The first approach can
be divided into two steps. In the first step, we simulate a large coexisting solid and liquid system by the classical
embedded-atom method potential and obtain an approximate melting temperature. In the second step, we compute
the accurate melting temperature by performing the ab initio free-energy corrections. The second approach is to
perform a direct ab initio molecular-dynamics simulation for the coexisting solid and liquid system using the
constant particle number, pressure, and enthalpy ensemble. In the second approach, the simulation is carried out
entirely using a density-functional theory Hamiltonian, and no other approximations are imposed. However, the
simulation is performed using a relatively small supercell. The results obtained from two ab initio approaches
can provide a check for each other. Our results show that they are in good agreement with each other and also in
reasonably good agreement with the experimental value.
DOI: 10.1103/PhysRevB.84.092102 PACS number(s): 64.70.D-, 71.15.Pd, 71.15.Mb, 61.66.Bi
Computer simulation of solid-liquid equilibrium can be

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences