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Showing 1 to 3 of 3 for “"atomistic calculation"”.
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Atomistic Study of Grain Boundary Sliding
… (NEB) and Transition State Theory (TST) to do atomistic calculation. The observations in atomistic calculations, that the sliding rate is lower than the previous atomistic calculations by several orders of magnitude, has given a way to bridge the gap between experiments and simulations on GBS. …
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Modeling microstructural effects of deformation resistance and thermal conductivity
… stress, a field concept which is hard to use in atomistic calculations and becomes ill-defined when defect separations approach the nanometer scale. It is shown first that the change in a system's total Helmholtz free energy due to a defect's move can be approximated by a local quantity involving …
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Modelling the neutron radiation environment of HTS magnets in thermonuclear fusion reactors
L'abstract è presente nell'allegato / the abstract is in the attachment