Free energy of grain boundaries from atomistic computer simulation
نویسندگان
چکیده
منابع مشابه
Computer Simulation of the Thermodynamic Properties of Grain Boundaries
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 ...
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ژورنال
عنوان ژورنال: Physical Review E
سال: 2018
ISSN: 2470-0045,2470-0053
DOI: 10.1103/physreve.98.031301