Prediction of the material with highest known melting point from ab initio molecular dynamics calculations

Qi Jun Hong, Axel Van De Walle

Research output: Contribution to journalArticlepeer-review

83 Scopus citations

Abstract

Using electronic structure calculations, we conduct an extensive investigation into the Hf-Ta-C system, which includes the compounds that have the highest melting points known to date. We identify three major chemical factors that contribute to the high melting temperatures. Based on these factors, we propose a class of materials that may possess even higher melting temperatures and explore it via efficient ab initio molecular dynamics calculations in order to identify the composition maximizing the melting point. This study demonstrates the feasibility of automated and high-throughput materials screening and discovery via ab initio calculations for the optimization of "higher-level" properties, such as melting points, whose determination requires extensive sampling of atomic configuration space.

Original languageEnglish (US)
Article number020104
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number2
DOIs
StatePublished - Jul 20 2015
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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