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

É Marcotte, F. H. Stillinger, Salvatore Torquato

Research output: Contribution to journalArticle

33 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number061101
JournalJournal of Chemical Physics
Volume138
Issue number6
DOIs
StatePublished - Feb 14 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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