期刊
PHYSICAL REVIEW LETTERS
卷 116, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.116.035701
关键词
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资金
- ThyssenKrupp AG
- Bayer MaterialScience AG
- Salzgitter Mannesmann Forschung GmbH
- Robert Bosch GmbH
- Benteler Stahl/Rohr GmbH
- Bayer Technology Services GmbH
- state of North-Rhine Westphalia
- European Commission of the ERDF
- National Science Foundation [CHE-1152342]
- Welch Foundation [F-1841]
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [1440415] Funding Source: National Science Foundation
The A15 to bcc phase transition is simulated at the atomic scale based on an interatomic potential for molybdenum. The migration of the phase boundary proceeds via long-range collective displacements of entire groups of atoms across the interface. To capture the kinetics of these complex atomic rearrangements over extended time scales we use the adaptive kinetic Monte Carlo approach. An effective barrier of 0.5 eV is determined for the formation of each new bcc layer. This barrier is not associated with any particular atomistic process that governs the dynamics of the phase boundary migration. Instead, the effective layer transformation barrier represents a collective property of the complex potential energy surface.
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