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Computational Materials Research Laboratory

College of Engineering

New publication in The Journal of Chemical Physics

Posted on July 30, 2019

Our new article on a new theoretical model for cost-effective prediction of diffusive jump frequencies in solids has been published in The Journal of Chemical Physics.

A simple local expression for the prefactor in transition state theory Heading link

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The outline of the local TST model. The model has been implemented as a module for LAMMPS software.
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Application of the model to predict diffusive jump frequency for Li interstitial in diamond Si lattice.

Link to the full article

Modified on September 07, 2019