Robust Quantum-Based Interatomic Potentials for Multiscale Modeling in Transition Metals

• Main Authors: Moriarty, J A, Benedict, L X, Glosli, J N, Hood, R Q, Orlikowski, D A, Patel, M V, Soderlind, P, Streitz, F H, Tang, M, Yang, L H
• Format: Conference Proceeding
• Language: English
• Published: United States 25.03.2005
• Subjects: ACCURACY; ACTINIDES; ALGORITHMS; ALLOYS; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DEFECTS; DISLOCATIONS; MATERIALS SCIENCE; MECHANICAL PROPERTIES; PLASTICITY; QUANTUM MECHANICS; SIMULATION; THERMOELASTICITY; TRANSITION ELEMENTS; VELOCITY
• ISSN: 0884-2914; 2044-5326

First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in transition metals and alloys within density-functional quantum mechanics. In central bcc transition metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions. Selected applications to multiscale modeling discussed here include dislocation core structure and mobility, atomistically informed dislocation dynamics simulations of plasticity, and thermoelasticity and high-pressure strength modeling. Recent algorithm improvements have provided a more general matrix representation of MGPT beyond canonical bands, allowing improved accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed for dynamic simulations, and the still-in-progress development of temperature-dependent potentials.