tailieunhanh - Molecular dynamics simulations of structural properties of CuNi alloys during the cooling process at high pressure

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. | HNUE JOURNAL OF SCIENCE DOI Natural Sciences 2020 Volume 65 Issue 10 pp. 10-17 This paper is available online at http MOLECULAR DYNAMICS SIMULATIONS OF STRUCTURAL PROPERTIES OF CuNi ALLOYS DURING THE COOLING PROCESS AT HIGH PRESSURE Nguyen Thi Thao Bui Thi Ha Giang Tran Phan Thuy Linh Nguyen Van Hop Pham Do Chung Pham Van Hai and Nguyen Thi Huyen Trang Faculty of Physics Hanoi National University of Education Abstract. 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 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. Keywords molecular dynamics simulations CuNi alloy crystalization deformation. 1. Introduction An increasing number of scientists are working on CuNi because it has many special properties that lead to many practical applications. Copper-nickel alloys are widely used for marine applications due to their excellent resistance to seawater corrosion good fabricability and their effectiveness in lowering macrofouling levels. They are also used in non-marine applications due to their durability appearance and antimicrobial properties 1 . CuNi alloys are typical solid .

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