Prediction of mechanical, thermodynamic and chemical properties of Al-Nb-Ta-Ti-Zr-Mo highentropy alloys by simulation process

23^rd International Conference on Advanced Materials & Nanotechnology

August 19-20, 2019 | Tokyo, Japan

Kai-Chi Chang and Shin-Pon Ju

National Sun Yat-sen University, Taiwan

Scientific Tracks Abstracts: J Material Sci Eng

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 Youngâ??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.

Biography :

Kai-Chi Chang is currently pursuing Master's degree at National Sun Yat-sen University in Kaohsiung, Taiwan. In recent years, he has been particularly engaged in the research of metal high-entropy alloys, biomolecules, polymers, supramolecules and so on. He has also worked with a number of medical research institutions and through both the experimental and the analog end of the collaboration, research efficiency can be greatly improved.

E-mail: M063020076@student.nsysu.edu.tw