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Title: Parameterization of interatomic potential by genetic algorithms: A case study

A framework for Genetic Algorithm based methodology is developed to systematically obtain and optimize parameters for interatomic force field functions for MD simulations by fitting to a reference data base. This methodology is applied to the fitting of ThO{sub 2} (CaF{sub 2} prototype) – a representative of ceramic based potential fuel for nuclear applications. The resulting GA optimized parameterization of ThO{sub 2} is able to capture basic structural, mechanical, thermo-physical properties and also describes defect structures within the permissible range.
Authors:
; ;  [1] ;  [2]
  1. Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)
  2. Department of Ceramic Engineering, Indian Institute of Technology (BHU), Varanasi-221005 (India)
Publication Date:
OSTI Identifier:
22490613
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALGORITHMS; CALCIUM FLUORIDES; CERAMICS; COMPUTERIZED SIMULATION; INTERATOMIC FORCES; MOLECULAR DYNAMICS METHOD; POTENTIALS; THORIUM OXIDES