Modified Born method for modeling melting temperature using ab initio molecular dynamics

Michael Woodcox, Joshua Young, Manuel Smeu

Research output: Contribution to journalArticlepeer-review


The prediction of a material's melting point through computational methods is a very difficult problem due to system size requirements, computational efficiency and accuracy within current models. In this work, we have used a newly developed metric to analyze the trends within the elastic tensor elements as a function of temperature to determine the melting point of Au, Na, Ni, SiO2 and Ti within ±20 K. This work uses our previously developed method of calculating the elastic constants at finite temperatures, as well as leveraging those calculations into a modified Born method for predicting melting point. While this method proves to be computationally expensive, the level of accuracy of these predictions is very difficult to reach using other existing computational methods.

Original languageEnglish (US)
Article number365901
JournalJournal of Physics Condensed Matter
Issue number36
StatePublished - Sep 11 2023

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics


  • ab initio
  • first principles
  • melting point
  • molecular dynamics
  • phase transition


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