title: First principles prediction of amorphous phases using evolutionary algorithms.
abstract: We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present, ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be successful to study amorphous materials. We show that a stochastic approach motivated by Darwinian evolution can also be used to simulate amorphous structures. Applying this method, in conjunction with density functional theory based electronic, ionic and cell relaxation, we re-investigate two well known amorphous semiconductors, namely silicon and indium gallium zinc oxide. We find that characteristic structural parameters like average bond length and bond angle are within ∼2% of those reported by ab initio MD calculations and experimental studies.
authors.affiliation: Department of Material Science and Engineering, Indian Institute of Technology, Kanpur 208016, India.
authors.forename: Suhas
authors.initials: S
authors.lastname: Nahas
authors.affiliation: Department of Material Science and Engineering, Indian Institute of Technology, Kanpur 208016, India.
authors.forename: Anshu
authors.initials: A
authors.lastname: Gaur
authors.affiliation: Department of Material Science and Engineering, Indian Institute of Technology, Kanpur 208016, India.
authors.forename: Somnath
authors.initials: S
authors.lastname: Bhowmick
mesh_terms: D000465:Algorithms; D000838:Anions / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D012666:Semiconductors; D012825:Silicon / Q000737:chemistry; D013269:Stochastic Processes
chemical_list: D000838:Anions; D002412:Cations; D012825:Silicon