Computer Simulation of the Thermodynamic Properties of Grain Boundaries
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چکیده
Methods are discussed for the explicit calculation of the excess thermodynamic properties of grain boundaries using molecular dynamics simulations in the NPT ensemble. Specific attention is focussed on techniques for the calculation of excess free energies. Results on the variation of interfacial free energy with misorientation are reported. In addition, observations of phase transitions among grain boundary structures are discussed, including grain boundary melting transitions and reorientation phenomena.
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تاریخ انتشار 2016