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- Title
Thermodynamic Limit of the Transition Rate of a Crystalline Defect.
- Authors
Braun, Julian; Duong, Manh Hong; Ortner, Christoph
- Abstract
We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation free energy as well as of the transition rate between two stable configurations converge as the cell size tends to infinity. We characterise the limits and establish sharp convergence rates. Both cases can be reduced to a careful renormalisation analysis of the vibrational entropy difference, which is achieved by identifying an underlying spatial decomposition of the entropy.
- Subjects
CRYSTALS; POINT defects; CELL size; ENERGY level transitions; ENTROPY
- Publication
Archive for Rational Mechanics & Analysis, 2020, Vol 238, Issue 3, p1413
- ISSN
0003-9527
- Publication type
Article
- DOI
10.1007/s00205-020-01568-6