Melting temperature of tungsten from two ab initio approaches

LG Wang and A van de Walle and D Alfe, PHYSICAL REVIEW B, 84, 092102 (2011).

DOI: 10.1103/PhysRevB.84.092102

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.

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