|About this Abstract
||Materials Science & Technology 2020
||Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales II
||Combining Multi-scale Modeling and Three-Dimensional Diffraction to Investigate Chemical and Displacement Ordering in Metallic Alloys
||Yu U. Wang, Yongmei M Jin, Yang Ren, Xiaoxu Guo, Liwei Geng
|On-Site Speaker (Planned)
||Yu U. Wang
A multi-scale material modeling is developed by integrating Density Functional Theory computation, microelasticity, and Monte Carlo simulation. Treating the total energy of an alloy as a sum of the energies of short-range chemical bonding and long-range elastic interaction, the model is applied to simulate disorder-order transitions of chemical and displacement natures and investigate long-range and short-range ordering phenomena. Computational diffraction of Bragg reflection and diffuse scattering are subsequently performed and compared with complementary experiments of three-dimensional high-energy synchrotron X-ray single-crystal diffraction, which are carried out to measure the fundamental and superlattice Bragg reflection peaks and diffuse scattering intensity distributions. As examples, the combined computational and experimental approach is applied to study atomic ordering in Fe-Ga alloys and displacement ordering in Ni-Mn-Ga alloys.