title: Solid-state dimer method for calculating solid-solid phase transitions.
abstract: 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.affiliation: Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Penghao
authors.initials: P
authors.lastname: Xiao
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Daniel
authors.initials: D
authors.lastname: Sheppard
authors.affiliation: Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors.forename: Jutta
authors.initials: J
authors.lastname: Rogal
authors.affiliation: Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Graeme
authors.initials: G
authors.lastname: Henkelman