Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study

N Zotov and B Grabowski, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 065004 (2022).

DOI: 10.1088/1361-651X/ac7ac9

The Gibbs energy Delta G (kp)(tau, T) of kink pair formation on screw dislocations in bcc Nb has been determined as a function of shear stress tau at different temperatures T <= 100 K using an accelerated molecular dynamics method and a bond-boost potential. From Delta G (kp)(tau, T), the stress dependence of the entropy and the enthalpy of kink pair formation could be obtained using standard thermodynamic relations. The entropy of formation increases with increasing shear stress, following a phenomenologically predicted tau (1/2) dependence.

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