First principles simulations of direct coexistence of solid and liquid aluminium

Physical Review B, no. 6 (2003)

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First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure. Simulations have been carried out on systems containing up to 1000 atoms for 15 ps. The points on the melting ...更多

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