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Communication: Designed diamond ground state via optimized isotropic monotonic pair potentials

Author(s): Marcotte, Étienne; Stillinger, Frank H.; Torquato, Salvatore

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Abstract: © 2013 American Institute of Physics. We apply inverse statistical-mechanical methods to find a simple family of optimized isotropic, monotonic pair potentials (that may be experimentally realizable) whose classical ground state is the diamond crystal for the widest possible pressure range, subject to certain constraints (e.g., desirable phonon spectra). We also ascertain the ground-state phase diagram for a specific optimized potential to show that other crystal structures arise for pressures outside the diamond stability range. Cooling disordered configurations interacting with our optimized potential to absolute zero frequently leads to the desired diamond crystal ground state, revealing that the capture basin for the global energy minimum is large and broad relative to the local energy minima basins.
Publication Date: 14-Feb-2013
Electronic Publication Date: 8-Feb-2013
Citation: Marcotte, Étienne, Stillinger, Frank H., Torquato, Salvatore. (2013). Communication: Designed diamond ground state via optimized isotropic monotonic pair potentials. The Journal of Chemical Physics, 138 (6), 061101 - 061101. doi:10.1063/1.4790634
DOI: doi:10.1063/1.4790634
ISSN: 0021-9606
EISSN: 1089-7690
Pages: 138, 061101-1 061101-5
Type of Material: Journal Article
Journal/Proceeding Title: The Journal of Chemical Physics
Version: Final published version. This is an open access article.

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