Computational Software: 

1. Paraspace (Parallel Spatially-dependent Cluster Evolution) - a mean field cluster dynamics code (Fortran 90/95) written by the PI to model coupled diffusion and reaction kinetics with zero or one-dimensional spatial dependence. It can be used to simulate, for example, defect cluster (e.g., vacancy clusters, voids, interstitial loops, helium bubbles) formation/evolution during irradiation or post-irradiation ageing/annealing, second phase precipitation (e.g., hydride from zirconium matrix, copper clusters from Fe-Cu alloys) driven by thermal and/or irradiation effects. 

Related publications: i. Xu*, Wirth, Li, Kirk, Acta Materialia 60, 4286 (2012);  ii. Xu* et al. Journal of Nuclear Materials 403, 184 (2010); iii. Xu* et al. Applied Physics Letters 102, 011904 (2013). 

This code has been extensively used to study radiation defects/effects in nuclear structural materials by a number of University of California - Berkeley, University of Tennessee, University of Michigan - Ann Arbor, University of Wisconsin - Madison and Oak Ridge National Lab students/postdocs/staff scientists that the PI helped mentor prior to coming to Oregon State University, some of whom are now working as Assistant/Associate/Full professors at different universities (e.g., Shanghai Jiaotong University, Sichuan University, Huazhong University of Science and Technology).

2. an object kinetic Monte Carlo (OKMC) code (Fortran 90/95) - a stochastic counterpart of Paraspace, written by the PI to simulate kinetic evolution in materials driven by irradiation and/or thermal effects. The KMC code tracks the position of each individual defect/cluster in a 3-D material. 

Related publications: i. Xu*, Wirth, Li, Kirk, Applied Physics Letters 101, 101905 (2012).

3. LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) - an open source classical molecular dynamics code developed and distributed by Sandia National Lab (https://lammps.sandia.gov).

4. an OpenMP (multicore parallelism) supported diffraction code (Matlab) written by the PI to compute electron/synchrotron X-ray diffraction patterns based on any set of atomic species/coordinates, crystalline or amorphous, ordered or disordered.

Related publications: i. Wang, Chang, Xu*, AIP Advances 11, 015141 (2021).

5. a new simple microstructure code (Matlab & Fortran 90/95) to simulate grain nucleation and growth and grain structure construction during phase transformation (e.g. liquid solidification, glass devitrification).  Under development.

6. Matlab codes for analyzing thermal desorption, positron lifetime and positron coincidence Doppler broadening data written by the PI.

These codes have been used by students/postdocs/staff scientists at University of California - Berkeley, University of Tennessee and Oak Ridge National Lab in their studies of radiation damage in structural materials under nuclear fission and fusion relevant conditions. 

Computational Hardware: 

1. Two computing nodes on HPC (high performance computing cluster, Oregon State Univ., College of Engineering), each with 28 cores (Intel Xeon E7-4830) and 1.2 TB RAM (owned by our Group)

2. Three computing nodes on HPC, each with 40 cores (Intel Xeon E7-8870) and 256 GB RAM (owned by our Group)

3. Shared Intel and AMD computing nodes on HPC with more than 3000 cores