Open AccessAtomistic study on the pressure dependence of the melting point of NdFe12
Author(s) -
Connor Skelland,
S. C. Westmoreland,
Thomas Ostler,
Richard F. L. Evans,
R.W. Chantrell,
M. Yano,
Tetsuya Shoji,
A. Kato,
Masaaki Ito,
Michael Winklhofer,
Gergely T. Zimányi,
Johann Fischbacher,
T. Schrefl,
G. Hrkac
Publication year - 2020
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.5130450
Subject(s) - melting point , molecular dynamics , morse code , materials science , morse potential , thermodynamics , phase (matter) , point (geometry) , chemical physics , chemistry , computational chemistry , physics , computer science , atomic physics , mathematics , composite material , telecommunications , geometry , organic chemistry
We investigated, using molecular dynamics, how pressure affects the melting point of the recently theorised and epitaxially grown structure NdFe12. We modified Morse potentials using experimental constants and a genetic algorithm code, before running two-phase solid-liquid coexistence simulations of NdFe12 at various temperatures and pressures. The refitting of the Morse potentials allowed us to significantly improve the accuracy in predicting the melting temperature of the constituent elements.We investigated, using molecular dynamics, how pressure affects the melting point of the recently theorised and epitaxially grown structure NdFe12. We modified Morse potentials using experimental constants and a genetic algorithm code, before running two-phase solid-liquid coexistence simulations of NdFe12 at various temperatures and pressures. The refitting of the Morse potentials allowed us to significantly improve the accuracy in predicting the melting temperature of the constituent elements.
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