Comparison of thermal properties predicted by interatomic potential models

Seunghwa Ryu, Wei Cai
2008 Modelling and Simulation in Materials Science and Engineering  
We report melting points and other thermal properties of several semiconducting and metallic elements as they are modelled by different empirical interatomic potential models, including Stillinger-Weber (SW), embedded-atommethod (EAM), Finnis-Sinclair (FS) and modified-embedded-atom-method (MEAM). The state-of-the-art free energy methods are used to determine the melting points of these models within a very small error bar, so that they can be cross-compared with each other. The comparison
more » ... The comparison reveals several systematic trends among elements with the same crystal structure. It identifies areas that require caution in the applications of these models and suggests directions for their future improvements. PACS numbers: 64.70.D-, 65.20.-w, 65.40.-b, 02.70.Ns
doi:10.1088/0965-0393/16/8/085005 fatcat:mieyf7ghnzdkjldx3luu6vu3iu