AIP Advances
(Feb 2020)
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,
T. Schrefl,
G. Hrkac
Affiliations
C. Skelland
College of Engineering, Mathematics and Physical Sciences, University of Exeter, Exeter EX4 4QF, United Kingdom
S. C. Westmoreland
Department of Physics, University of York, York YO10 5DD, United Kingdom
T. Ostler
Department of Physics, University of York, York YO10 5DD, United Kingdom
R. F. L. Evans
Department of Physics, University of York, York YO10 5DD, United Kingdom
R. W. Chantrell
Department of Physics, University of York, York YO10 5DD, United Kingdom
M. Yano
Toyota Motor Corporation, Toyota 471-8572, Japan
T. Shoji
Toyota Motor Corporation, Toyota 471-8572, Japan
A. Kato
Toyota Motor Corporation, Toyota 471-8572, Japan
M. Ito
Toyota Motor Corporation, Toyota 471-8572, Japan
M. Winklhofer
Department of Biology and Environmental Sciences, Carl von Ossietzky Universität Oldenburg, Ammerländer Heerstraße 114-118, 26129 Oldenburg, Germany
G. Zimanyi
Department of Physics, University of California, Davis, California 95616, USA
J. Fischbacher
Center for Integrated Sensor Systems, Danube University Krems, E 2700 Wiener Neustadt, Austria
T. Schrefl
Center for Integrated Sensor Systems, Danube University Krems, E 2700 Wiener Neustadt, Austria
G. Hrkac
College of Engineering, Mathematics and Physical Sciences, University of Exeter, Exeter EX4 4QF, United Kingdom
DOI
https://doi.org/10.1063/1.5130450
Journal volume & issue
Vol. 10,
no. 2
Abstract
Read online
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.
WeChat QR code
Close
