The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube

Publisher： John Wiley & Sons Inc

E-ISSN： 1096-987x|36|21|1587-1596

ISSN： 0192-8651

Source： JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol.36, Iss.21, 2015-08, pp. : 1587-1596

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