MOLECULAR DYNAMICS SIMULATIONS OF STRUCTURAL PROPERTIES OF CuNi ALLOYS DURING THE COOLING PROCESS AT HIGH PRESSURE

DOI: 10.18173/2354-1059.2020-0042

  • Nguyen Thi Thao
  • Bui Thi Ha Giang
  • Tran Phan Thuy Linh
  • Nguyen Van Hop
  • Pham Do Chung
  • Pham Van Hai
  • Nguyen Thi Huyen Trang
Từ khóa: molecular dynamics simulations, CuNi alloy, crystalization, deformation.

Tóm tắt

Molecular dynamics simulations of Cu80Ni20 (Cu:Ni = 8:2) model with the size of 8788 atoms have been carried out to study the structure and mechanical behavior at high pressure of 45 GPa. The interactions between atoms of the system were calculated by the Quantum Sutton-Chen embedded-atom potentials. The crystallization has occurred during the cooling process with a cooling rate of 0.01 K\ps. The temperature range of the phase transition is determined based on the sudden change of atomic potential during the cooling process. There is also a sudden change in the number of individual atoms in the sample. At a temperature of 300 K, both Ni and Cu atoms are crystallized into the face-centered cubic (FCC) and the hexagonal close-packed (HCP) phases, respectively. The mechanical characteristics of the sample at 300 K were also analyzed in detail through the determination of elastic modulus, number of atoms, and void distribution during the tensile process. 

điểm /   đánh giá
Phát hành ngày
2021-05-10
Chuyên mục
BAI BÁO