Phys. Rev. Lett. 74, 1823–1826 (1995)Ab Initio Molecular Dynamics Study of First-Order Phase Transitions: Melting of SiliconReceived 11 July 1994; published in the issue dated 6 March 1995 We present a scheme to compute the thermodynamic properties and the phase stability of materials based on parameter-free microscopic quantum theory. Taking silicon as an example we show that properties like the specific entropy, the specific volume, or the heat capacity of a solid and a liquid can be calculated accurately. In particular, we can locate the solid-liquid phase boundary and compute how thermodynamic properties change upon melting. This greatly extends the range of first-principles predictions of materials properties. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.74.1823
DOI:
10.1103/PhysRevLett.74.1823
PACS:
71.10.+x, 64.70.Dv, 65.50.+m, 81.30.Dz
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