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Computer Simulations of Dislocations$
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Vasily Bulatov and Wei Cai

Print publication date: 2006

Print ISBN-13: 9780198526148

Published to Oxford Scholarship Online: November 2020

DOI: 10.1093/oso/9780198526148.001.0001

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PRINTED FROM OXFORD SCHOLARSHIP ONLINE (oxford.universitypressscholarship.com). (c) Copyright Oxford University Press, 2021. All Rights Reserved. An individual user may print out a PDF of a single chapter of a monograph in OSO for personal use. date: 24 October 2021

Free-Energy Calculations

Free-Energy Calculations

6 (p.101) Free-Energy Calculations
Computer Simulations of Dislocations

Vasily Bulatov

Wei Cai

Oxford University Press

Free energy is of central importance for understanding the properties of physical systems at finite temperatures. While in the zero temperature limit the system should evolve to a state of minimum energy (Section 2.3), this is not necessarily the case at a finite temperature. When an open system exchanges energy with the outside world (a thermostat) and maintains a constant temperature, its evolution proceeds towards minimizing its free energy. For example, a crystal turns into a liquid when the temperature exceeds its melting temperature precisely because the free energy of the liquid state becomes lower than that of the crystalline state. In the context of dislocation simulations, free energy is all important when one has to decide which of the possible core configurations the dislocation is likely to adopt at a given temperature.

Keywords:   Configurational space, Entropy, Free energy, Harmonic approximation, Heat dissipation, Hessian matrix, Potential energy landscape, Thermal equilibrium, Vacancy

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