Au–Ge MEAM potential fitted to the binary phase diagram. (23rd December 2016)

• Record Type: Journal Article
• Authors: Wang, Yanming; Santana, Adriano; Cai, Wei
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 25:Number 2(2017)
• Publication Date: 2016-12-23
• Subjects: germanium -- gold -- MEAM -- nanowire -- binary phase diagram; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/aa5260
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: We have developed a modified embedded atom method potential for the gold–germanium (Au–Ge) binary system that is fitted to the experimental binary phase diagram. The phase diagram is obtained from the common tangent construction of the free energy curves calculated by the adiabatic switching method. While maintaining the accuracy of the melting points of pure Au and Ge, this potential reproduces the eutectic temperature, eutectic composition and the solubility of Ge in solid Au, all in good agreement with the experimental values. To demonstrate the self-consistency of the potential, we performed benchmark molecular dynamics simulations of Ge crystal growth and etching in contact with a Au–Ge liquid alloy.