Potential energy functions for atomic solids iv. Reproducing the properties of more than one solid phase

Bernd R. Eggen; Roy L. Johnston; Sidian Li; John N. Murrell

doi:10.1080/00268979200101571

Potential energy functions for atomic solids iv. Reproducing the properties of more than one solid phase

Bernd R. Eggen, Roy L. Johnston, Sidian Li, John N. Murrell

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

Potentials have been derived for carbon and tin by optimizing to the energies, bond lengths and phonon frequencies of the diamond structures and the energies and bond lengths of the other experimentally known solid phase, graphitic carbon and β-tin, respectively. In both cases the other cubic solids (SC, BCC and FCC) and 2-dimensional networks (triangles and squares) are shown to have higher energies. Potentials have also been produced for silicon and germanium which reproduce the diamond structure data, and the lattice energies and distances predicted by electronic structure calculations for the SC, BCC and FCC solids.

Original language	English
Pages (from-to)	619-633
Number of pages	15
Journal	Molecular Physics
Volume	76
Issue number	3
DOIs	https://doi.org/10.1080/00268979200101571
Publication status	Published - 20 Jun 1992
Externally published	Yes

Bibliographical note

Funding Information:
SL has received financial support from the PRC; RLJ holds a Royal Society University Research Fellowship; BRE has received financial support from SERC and from the German National Scholarship Foundation. We thank Dr AI-Derzi for help with preliminary studies using the Si potential.

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abstract = "Potentials have been derived for carbon and tin by optimizing to the energies, bond lengths and phonon frequencies of the diamond structures and the energies and bond lengths of the other experimentally known solid phase, graphitic carbon and β-tin, respectively. In both cases the other cubic solids (SC, BCC and FCC) and 2-dimensional networks (triangles and squares) are shown to have higher energies. Potentials have also been produced for silicon and germanium which reproduce the diamond structure data, and the lattice energies and distances predicted by electronic structure calculations for the SC, BCC and FCC solids.",

author = "Eggen, {Bernd R.} and Johnston, {Roy L.} and Sidian Li and Murrell, {John N.}",

note = "Funding Information: SL has received financial support from the PRC; RLJ holds a Royal Society University Research Fellowship; BRE has received financial support from SERC and from the German National Scholarship Foundation. We thank Dr AI-Derzi for help with preliminary studies using the Si potential.",

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AU - Eggen, Bernd R.

AU - Johnston, Roy L.

AU - Li, Sidian

AU - Murrell, John N.

N1 - Funding Information: SL has received financial support from the PRC; RLJ holds a Royal Society University Research Fellowship; BRE has received financial support from SERC and from the German National Scholarship Foundation. We thank Dr AI-Derzi for help with preliminary studies using the Si potential.

PY - 1992/6/20

Y1 - 1992/6/20

N2 - Potentials have been derived for carbon and tin by optimizing to the energies, bond lengths and phonon frequencies of the diamond structures and the energies and bond lengths of the other experimentally known solid phase, graphitic carbon and β-tin, respectively. In both cases the other cubic solids (SC, BCC and FCC) and 2-dimensional networks (triangles and squares) are shown to have higher energies. Potentials have also been produced for silicon and germanium which reproduce the diamond structure data, and the lattice energies and distances predicted by electronic structure calculations for the SC, BCC and FCC solids.

AB - Potentials have been derived for carbon and tin by optimizing to the energies, bond lengths and phonon frequencies of the diamond structures and the energies and bond lengths of the other experimentally known solid phase, graphitic carbon and β-tin, respectively. In both cases the other cubic solids (SC, BCC and FCC) and 2-dimensional networks (triangles and squares) are shown to have higher energies. Potentials have also been produced for silicon and germanium which reproduce the diamond structure data, and the lattice energies and distances predicted by electronic structure calculations for the SC, BCC and FCC solids.

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JO - Molecular Physics

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Potential energy functions for atomic solids iv. Reproducing the properties of more than one solid phase

Abstract

Bibliographical note

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