Programme

P.18 -- Poster, VCTP-45

Date: Tuesday, 13 October 2020

Time: 08:30 - 10:00

Molecular dynamics simulation of the structure and mechanical properties of CuNi alloy

Nguyen Thi Thao (1*), Le Van Vinh (2)

(1) Department of Theoretical Physics, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Viet Nam (2) Faculty of Computer Science, Phenikaa University, Yen Nghia, Ha dong, Ha noi, Viet Nam

The structure and mechanical properties of Cu80Ni20 alloy with the size of 8788 atoms have been investigated by means of molecular dynamic (MD) simulation. The interactions between atoms of the system were calculated by Quantum Sutton-Chen type of embedded atom method. Using cooling rate of 0.01 K/ps, we find that both Ni and Cu atoms are crystallized into face centered cubic (fcc) and the hexagonal close packed (hcp) phases when the sample was cooled down to 300K at the pressure of 45 GPa. The transformation to crystalline phase is analyzed through the dependence on temperature of potential energy; the radial distribution function, the Common Neighbor Analysis (CNA) methods and the visualization. Furthermore, we focus on the study of mechanical properties of Cu80Ni20 alloy.

Presenter: Nguyen Thi Thao

Presentation file: