Scientific article

Ab Initio Molecular Dynamics Study of First-Order Phase Transitions: Melting of Silicon

Published inPhysical Review Letters, vol. 74, no. 10, p. 1823-1826
Publication date1995

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.

Citation (ISO format)
SUGINO, Osamu, CAR, Roberto. <i>Ab Initio</i> Molecular Dynamics Study of First-Order Phase Transitions: Melting of Silicon. In: Physical Review Letters, 1995, vol. 74, n° 10, p. 1823–1826. doi: 10.1103/PhysRevLett.74.1823
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Article (Published version)
ISSN of the journal0031-9007

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