Figure caption: Transition state energy barriers for a [110] oriented dumbbell migrating to its 1st nearest neighbor in the [11 ̅1] direction. In the center of the figure sits a 2nm [110] dislocation loop. Outside of the loop the energy barrier is calculated at each position, then plotted relative to the bulk energy value. All energy values within 0.015 eV of the bulk case or within 2 lattice constants above or below the loop are excluded. The same barrier map is presented above from multiple views.

Ervin, H. Xu*, “Mesoscale Simulations of Radiation Damage Effects in Materials: a SEAKMC Perspective”, Computational Materials Science, 150, 180-189 (2018) DOI: 10.1016/j.commatsci.2018.03.054

Figure caption: the effect of active volume on saddle point searches. (a) the percentage of failed saddle searches and configuration with unrealistic high energy barriers using global deformations; (b) the system energy increase for active volume size with 2.5 and 5.5 nm, respectively

H. Xu*, R. E. Stoller, L.K. Béland, Y. N. Osetsky, “Self-Evolving Atomistic Kinetic Monte Carlo simulations of defects in materials”, Computational Materials Science 100, 135, (2015) DOI: 10.1016/j.commatsci.2014.12.026

L.K. Béland, Y. N. Osetsky, R. E. Stoller, H. Xu*, “Kinetic Activation–Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly Kinetic Monte Carlo algorithms”, Computational Materials Science 100, 124, (2015) DOI: 10.1016/j.commatsci.2014.12.001

H. Xu*, Y.N. Osetsky, R.E. Stoller, “Self-Evolving Atomistic kinetic Monte Carlo: Fundamentals and Applications”, Journal of Physics: Condensed Matter 24,375402 (2012) DOI: 10.1088/0953-8984/24/37/375402

H. Xu*, Y.N. Osetsky, R.E. Stoller, “Simulating Complex Atomistic Processes: On-the-Fly Kinetic Monte Caro Scheme with Selective Active Volume”, Physical Review B, Brief Reports, 84, 132103 (2011) DOI: