Crystal-melt interface stresses: Atomistic simulation calculations for a Lennard-Jones binary alloy, Stillinger-Weber Si, and embedded atom method Ni

C. A. Becker, J. J. Hoyt, D. Buta, M. Asta
2007 Physical Review E  
Molecular-dynamics and Monte Carlo simulations have been used to compute the crystal-melt interface stress ͑f͒ in a model Lennard-Jones ͑LJ͒ binary alloy system, as well as for elemental Si and Ni modeled by many-body Stillinger-Weber and embedded-atom-method ͑EAM͒ potentials, respectively. For the LJ alloys the interface stress in the ͑100͒ orientation was found to be negative and the f vs composition behavior exhibits a slight negative deviation from linearity. For Stillinger-Weber Si, a
more » ... ive interface stress was found for both ͑100͒ and ͑111͒ interfaces: f 100 = ͑380± 30͒ mJ/ m 2 and f 111 = ͑300± 10͒ mJ/m 2 . The Si ͑100͒ and ͑111͒ interface stresses are roughly 80 and 65% of the value of the interfacial free energy ͑␥͒, respectively. In EAM Ni we obtained f 100 = ͑22± 74͒ mJ/ m 2 , which is an order of magnitude lower than ␥. A qualitative explanation for the trends in f is discussed.
doi:10.1103/physreve.75.061610 pmid:17677276 fatcat:oo2u2l7lcbg2faht6rinydcgzy