Kai-Chi Chang
National Sun Yat-sen University, Taiwan
Title: Prediction of mechanical, thermodynamic and chemical properties of Al-Nb-Ta-Ti-Zr-Mo highentropy alloys by simulation process
Biography
Biography: Kai-Chi Chang
Abstract
This study has developed a complete simulation procedure for designing new High Entropy Alloy (HEA) by combining
Density Functional Theory (DFT), Particle Swarm Optimization (PSO), Basin-Hopping (BH) method and Molecular
Dynamics (MD) simulation. The second-Nearest Neighbor Modified Embedded-Atom Method (2NN MEAM) potential
with the parameters fitted by PSO is used for BH and MD methods. By this procedure, the most stable HEA structures at
different element compositions can be predicted. By using the advantages of MD simulations, the detailed HEA structures and
their mechanical properties including Young’s moduli, bulk modulus and strengths can be predicted. The tensile simulations
was systematically applied to the HEAs with different element compositions for observing the HEA fracture mechanism and
understanding the relationship between the mechanical properties and the HEA element composition.