Melting temperature of tungsten from two ab initio approaches
- Creators
- Wang, L. G.
- van de Walle, A.
- Alfè, D.
Abstract
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.
Additional Information
© 2011 American Physical Society. Received 17 June 2011; published 2 September 2011. Discussions with Qijun Hong, Ljubomir Miljacic, and Pratyush Tiwary are gratefully acknowledged. This research was supported by NSF through TeraGrid resources provided by National Center for Supercomputing Applications and Texas Advanced Computing Center under Grant No. DMR050013N and by ONR under Grant No. N00014-10-1-0660.Attached Files
Published - Wang2011p15801Phys_Rev_B.pdf
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Additional details
- Eprint ID
- 25392
- Resolver ID
- CaltechAUTHORS:20110922-071511116
- NSF through National Center for Supercomputing Applications
- DMR050013N
- National Center for Supercomputing Applications
- N00014-10-1-0660
- Office of Naval Research (ONR)
- Created
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2011-09-22Created from EPrint's datestamp field
- Updated
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2023-01-19Created from EPrint's last_modified field