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journal article·2020-02-01Open access

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

AIP Advances· Volume 10· Issue 2
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Source abstract

Abstract

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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Research context

OpenAlex topics: Magnetic Properties of Alloys · High-pressure geophysics and materials · Rare-earth and actinide compounds

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

College of Engineering, Mathematics and Physical Sciences, University of Exeter 1 , Exeter EX4 4QF, United Kingdom

Department of Physics, University of York 2 , York YO10 5DD, United Kingdom

Faculty of Arts, Computing, Engineering and Sciences, Sheffield Hallam University 3 , Sheffield S1 1WB, United Kingdom

Toyota Motor Corporation 4 , Toyota 471-8572, Japan

Department of Biology and Environmental Sciences, Carl von Ossietzky Universität Oldenburg 5 , Ammerländer Heerstraße 114-118, 26129 Oldenburg, Germany

Department of Physics, University of California 6 , Davis, California 95616, USA

Center for Integrated Sensor Systems, Danube University Krems 7 , E 2700 Wiener Neustadt, Austria

Funding

Engineering and Physical Sciences Research Council · Toyota Motor Corporation

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