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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:
; ;  [1]
  1. Department of Material Science and Engineering, Indian Institute of Technology, Kanpur 208016 (India)
Publication Date:
OSTI Identifier:
22675986
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 1; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMORPHOUS STATE; BOND ANGLE; BOND LENGTHS; DENSITY FUNCTIONAL METHOD; EXPERIMENTAL DATA; MOLECULAR DYNAMICS METHOD; SEMICONDUCTOR MATERIALS; ZINC OXIDES

Citation Formats

Nahas, Suhas, E-mail: shsnhs@iitk.ac.in, Gaur, Anshu, E-mail: agaur@iitk.ac.in, and Bhowmick, Somnath, E-mail: bsomnath@iitk.ac.in. First principles prediction of amorphous phases using evolutionary algorithms. United States: N. p., 2016. Web. doi:10.1063/1.4955105.
Nahas, Suhas, E-mail: shsnhs@iitk.ac.in, Gaur, Anshu, E-mail: agaur@iitk.ac.in, & Bhowmick, Somnath, E-mail: bsomnath@iitk.ac.in. First principles prediction of amorphous phases using evolutionary algorithms. United States. doi:10.1063/1.4955105.
Nahas, Suhas, E-mail: shsnhs@iitk.ac.in, Gaur, Anshu, E-mail: agaur@iitk.ac.in, and Bhowmick, Somnath, E-mail: bsomnath@iitk.ac.in. Thu . "First principles prediction of amorphous phases using evolutionary algorithms". United States. doi:10.1063/1.4955105.
@article{osti_22675986,
title = {First principles prediction of amorphous phases using evolutionary algorithms},
author = {Nahas, Suhas, E-mail: shsnhs@iitk.ac.in and Gaur, Anshu, E-mail: agaur@iitk.ac.in and Bhowmick, Somnath, E-mail: bsomnath@iitk.ac.in},
abstractNote = {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.},
doi = {10.1063/1.4955105},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 1,
volume = 145,
place = {United States},
year = {2016},
month = {7}
}