The DOI matches its Crossref record; 15 of the 15 references it cites were found in a registry or an index.
Ab Initio Molecular Dynamics Study of First-Order Phase Transitions: Melting of Silicon
Open accessAbstract
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.
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Cites
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Self-citationMolecular dynamics simulations at constant pressure and/or temperature
Andersen, H. C. (1980) · The Journal of Chemical Physics · doi:10.1063/1.439486 · Cited by 5,758
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Pseudopotentials that work: From H to Pu
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(2026) · Materials science forum · doi:10.4028/www.scientific.net/msf · Cited by 2,250
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Phase diagram of silicon by molecular dynamics
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Cited by
Laio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619
The melting curve of iron at the pressures of the Earth's core from ab initio calculations
Alfè, D., Gillan, M. J., & Price, G. D. (1999) · Nature · doi:10.1038/46758 · Cited by 303
Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
Alfè, D., Price, G. D., & Gillan, M. J. (2001) · Physical Review B · doi:10.1103/physrevb.64.045123 · Cited by 298
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Metadata
- Authors
- Sugino, O., & Car, R.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1995-03-06
- Volume
- 74
- Issue
- 10
- Pages
- 1823-1826
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1986235469
- Cited by
- 268
- References
- 15
- FWCI
- 3.91
- Type
- journal article
- Language
- en
- Open access
- green
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- Sugino, O., & Car, R. (1995). Ab Initio Molecular Dynamics Study of First-Order Phase Transitions: Melting of Silicon. Physical Review Letters. https://doi.org/10.1103/physrevlett.74.1823
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
