4.7 Article

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

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 17, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.4873437

Keywords

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Funding

  1. National Science Foundation [CHE-1152342]
  2. U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-5C0001091]
  3. Welch Foundation [F-1841]
  4. Direct For Mathematical & Physical Scien
  5. Division Of Chemistry [1152342] Funding Source: National Science Foundation

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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. (C) 2014 AIP Publishing LLC.

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