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Title: Solid-state dimer method for calculating solid-solid phase transitions

The dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechanism. Example calculations include concerted phase transitions between CdSe polymorphs and a nucleation and growth mechanism for the A15 to BCC transition in Mo.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712 (United States)
  2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
  3. Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universit├Ąt Bochum, 44780 Bochum (Germany)
Publication Date:
OSTI Identifier:
22252954
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BCC LATTICES; CADMIUM SELENIDES; DEGREES OF FREEDOM; DIMERS; PERIODICITY; PHASE TRANSFORMATIONS; POTENTIAL ENERGY; REACTION KINETICS; SOLIDS