Name: Materials Theory and Computation Group
Type: User
Company: Xi'an Jiaotong University
Bio: [Prof. Bing Xiao's Lab at XJTU-SEE]
We are theorists using various computational tools and methods to understand the working mechanism of the materials.
Location: Xi'an
Blog: https://www.researchgate.net/profile/Bing-Xiao-8?ev=prf_overview
Materials Theory and Computation Group's Projects
Software package to support multi-physics and multi-scale hybrid molecular dynamics simulations for metal nano-emitters under high E-field.
ScaleLat program enables an direct analysis and extraction of all symmetry-reduced characteristic atomic cluster cells for a multi-phase system or high-entropy alloys, and then mapping those chemical cells to a user defined small supercell.
Thermo-lp employs the optimized linear programing algorithm to evaluate the reaction thermodynamics for MAX phase and its completing compounds within harmonic approximation.