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Finite-temperature screw dislocation core structures and dynamics in α-titanium
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DOI：10.1038/s41524-023-01181-7.png)
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Abstract
En 中文
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an < a & rang; screw dislocation in alpha-Ti. The free energy barriers for the core dissociation transitions and Peierls barriers for dislocation glide as a function of temperature are extracted from the MD simulations (based on machine learning interatomic potentials and optimization); these form the input to kMC simulations. Dislocation random walk trajectories from kMC agree well with those predicted by MD. On some planes, dislocations move via a locking-unlocking mechanism. Surprisingly, some dislocations glide in directions that are not parallel with the core dissociation direction. The MD/kMC multiscale method proposed is applicable to dislocation motion in simple and complex materials (not only screw dislocations in Ti) as a function of temperature and stress state.
Keywords:
BOND-ORDER POTENTIALS
ATOMISTIC SIMULATIONS
PLASTIC-DEFORMATION
GLIDE
REPRESENTATION
METALS
ENERGY
MOTION
Journal
IF:
11.9
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2.4K
Citations:
1.7W