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

Document Type

Article

Publication Date

9-11-2023

Abstract

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.

Identifier

85163263920 (Scopus)

Publication Title

Journal of Physics Condensed Matter

External Full Text Location

https://doi.org/10.1088/1361-648X/acdb25

e-ISSN

1361648X

ISSN

09538984

PubMed ID

37267997

Issue

36

Volume

35

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