Construction of an n-body Fe–Cu potential and its application in atomistic modeling of Fe–Cu solid solutions

By means of the embedded-atom method, a Fe–Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe–Cu potential has demonstrated to be more reliable than the five reported Fe–Cu potentials. Based on the Fe–Cu potential, the mechanical and thermo...

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Veröffentlicht in:	Journal of applied physics 2020-01, Vol.127 (4)
Hauptverfasser:	Shen, Y. J., Liu, L. C., Mi, S. T., Gong, H. R., Zhou, S. F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Body centered cubic lattice Computer simulation Construction Elastic properties Embedded atom method Face centered cubic lattice First principles Heat of formation Lattice parameters Modulus of elasticity Molecular dynamics Solid solutions Structural stability Thermal expansion Thermodynamic properties
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