Experimental validation for atomistic simulations of the deformation of tantalum

[摘要] The transition metals exist in several crystal structures due to the influence of the d-bands on bonding. The central transition metals are stabilized in the body-centered-cubic (BCC) structure due to the approximately half filled d-bands. The d-bands have an inherent structure which imparts a directional dependence to the interatomic interactions [1]. These electronic effects, through their influence on the core structure of dislocations, cause the unusual mechanical properties observed in these metals [2]. The purpose of this project was the validation of the predictive abilities of the newly developed MGPT potentials in simulating the defect structures of BCC metals. The validation of these potentials will allow them to be applied with confidence in the simulation of materials behaviors under conditions that are not easily accessible to experimental confirmation.

[发布日期] 2000-01-31 [发布机构] Lawrence Livermore National Laboratory

[关键词] Validation;Mechanical Properties;Crystal Structure;36 Materials Science;Transition Elements