Ab Initio Molecular Dynamics Study of First-Order Phase Transitions: Melting of Silicon
Year: 1995
Type: article
Abstract: 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.
Source: Physical Review Letters
Authors: Osamu Sugino, Roberto Car
Institutions: NEC (Japan), University of Geneva
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1986235469