Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4873437
Keywords
-
Funding
- National Science Foundation [CHE-1152342]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-5C0001091]
- Welch Foundation [F-1841]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1152342] Funding Source: National Science Foundation
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available