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

Michael Anthony WoodcoxJoshua YoungManuel Smeu
Published in: Journal of physics. Condensed matter : an Institute of Physics journal (2023)
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.&#xD.
Keyphrases
  • molecular dynamics
  • high resolution
  • density functional theory
  • gold nanoparticles
  • mass spectrometry
  • transition metal
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  • magnetic nanoparticles