Thermodynamic limit of the transition rate of a crystalline defect

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Thermodynamic limit of the transition rate of a crystalline defect. / Braun, Julian; Duong, Manh Hong; Ortner, Christoph.

In: Archive for Rational Mechanics and Analysis, Vol. 238, 15.09.2020, p. 1413-1474.

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@article{b8d1196dda8f412789d3cbbd1b788297,
title = "Thermodynamic limit of the transition rate of a crystalline defect",
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.",
keywords = "Crystal defect, Transition state theory, Thermodynamic limit",
author = "Julian Braun and Duong, {Manh Hong} and Christoph Ortner",
note = "Publisher Copyright: {\textcopyright} 2020, Springer-Verlag GmbH Germany, part of Springer Nature. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",
year = "2020",
month = sep,
day = "15",
doi = "10.1007/s00205-020-01568-6",
language = "English",
volume = "238",
pages = "1413--1474",
journal = "Archive for Rational Mechanics and Analysis",
issn = "0003-9527",
publisher = "Springer",

}

RIS

TY - JOUR

T1 - Thermodynamic limit of the transition rate of a crystalline defect

AU - Braun, Julian

AU - Duong, Manh Hong

AU - Ortner, Christoph

N1 - Publisher Copyright: © 2020, Springer-Verlag GmbH Germany, part of Springer Nature. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/9/15

Y1 - 2020/9/15

N2 - 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.

AB - 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.

KW - Crystal defect

KW - Transition state theory

KW - Thermodynamic limit

UR - http://www.scopus.com/inward/record.url?scp=85091041836&partnerID=8YFLogxK

U2 - 10.1007/s00205-020-01568-6

DO - 10.1007/s00205-020-01568-6

M3 - Article

VL - 238

SP - 1413

EP - 1474

JO - Archive for Rational Mechanics and Analysis

JF - Archive for Rational Mechanics and Analysis

SN - 0003-9527

ER -