||Michael C Gao, Feng Rui, Chuan Zhang, Fan Zhang, Jeffrey A. Hawk, Paul D Jablonski, Kyle A Rozman, David E Alman, Chan Ho Lee, Peiyong Chen, Peter K Liaw
In the present study, we integrated multi-scale computer modeling with experiments, aiming to develop high-performance light-weight alloys that are superior to traditional alloys. Alloy compositions and thermomechanical processing are optimized to balance various properties including strength, ductility, oxidation resistance, and density. Modeling techniques including CALPHAD, first-principles density functional theory calculations, molecular dynamics simulations, and Monte Carlo simulations were used to predict the structural, thermodynamic, electronic, vibrational, and elastic properties. Solid solution strengthening and yield strength were modeled using classic elastic theory. Guided by the computational predictions, experiments were carried out in alloy synthesis, processing, heat treatment, microstructure characterization using X-ray diffraction and scanning/transmission electron microscopy, and mechanical property characterization such as hardness, compression and tension tests as a function of temperature.