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Fluctuations 1 Grain boundaries 1 Interfaces 1 Interfacial free energy 1 Mobility 1 Molecular dynamics 1
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Hoyt, J.J. 1 Trautt, Z.T. 1 Upmanyu, M. 1
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Mathematics and Computers in Simulation (MATCOM) 1
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Fluctuations in molecular dynamics simulations
Hoyt, J.J.; Trautt, Z.T.; Upmanyu, M. - In: Mathematics and Computers in Simulation (MATCOM) 80 (2010) 7, pp. 1382-1392
Statistical fluctuations of a system about its equilibrium state, monitored in a molecular dynamics simulation, are an effective means of computing the thermodynamic and kinetic properties of interfaces in metals and alloys. In this work, three applications of fluctuation analyses are reviewed....
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