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

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 year

  2012

• Venue

  Journal of Chemical Physics

• Publication date

  2012-12-15

• Fields of study

  Medicine, Materials Science, Physics

• Identifiers
  DOI 10.1063/1.4790634arXiv 1212.3657PMID 23425451
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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