Atomistic study on the pressure dependence of the melting point of NdFe12

C. Skelland, S. C. Westmoreland, T. Ostler, R. F. L. Evans, R. W. Chantrell, M. Yano, T. Shoji, A. Kato, M. Ito, M. Winklhofer, G. Zimanyi, J. Fischbacher (+2 others)
2020 AIP Advances  
We investigated, using molecular dynamics, how pressure affects the melting point of the recently theorised and epitaxially grown structure NdFe 12 . We modified Morse potentials using experimental constants and a genetic algorithm code, before running two-phase solid-liquid coexistence simulations of NdFe 12 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.
more » ... e constituent elements.
doi:10.1063/1.5130450 fatcat:2f7mlkggzbc7jnrwk3jdqotrry