Bai, Y.; Santos, D. A.; Rezaei, S.; Stein, P.; Banerjee, S.; Xu, B.-X.: A chemo-mechanical damage model at large deformation: numerical and experimental studies on polycrystalline energy materials. International Journal of Solids and Structures 228, 111099 (2021)
Umate, K. S.; Bai, Y.; Svendsen, B.; Raabe, D.: Phase-field model for Hydrogen based direct reduction of iron oxides: Role of porosity. TMS - Algorithm Development in Materials Science and Engineering, Orlando, FL, USA (2024)
Oxides find broad applications as catalysts or in electronic components, however are generally brittle materials where dislocations are difficult to activate in the covalent rigid lattice. Here, the link between plasticity and fracture is critical for wide-scale application of functional oxide materials.
In this project we conduct together with Dr. Sandlöbes at RWTH Aachen and the department of Prof. Neugebauer ab initio calculations for designing new Mg – Li alloys. Ab initio calculations can accurately predict basic structural, mechanical, and functional properties using only the atomic composition as a basis.