摘要
To explore atomic-level phenomena in the Cu-Ni-Sn alloy,a second nearest-neighbor modified embedded-atom method(2NN MEAM)potential has been developed for the Cu-Ni-Sn system,building upon the work of other researchers.This potential demonstrates remarkable accuracy in predicting the lattice constant,with a relative error of less than 0.5%when compared to density functional theory(DFT)results,and it achieves a 10%relative error in the enthalpy of formation compared to experimental data,marking substantial advancements over prior models.The bulk modulus is predicted with a relative error of 8%compared to DFT.Notably,the potential effectively simulates the processes of melting and solidification of Cu-15Ni-8Sn,with a simulated melting point that closely aligns with the experimental value,within a 7.5%margin.This serves as a foundation for establishing a 2NN MEAM potential for a flawless Cu-Ni-Sn system and its microalloying systems.
基金
sponsored by the Science and Technology Foundation of Guizhou Provincial Education Department(No.QJJ[2024]60)
Guizhou Provincial Basic Research Program(Natural Science)(No.QKHJC[2024]Youth 214)
Science and Technology Foundation of Guizhou Minzu University(No.GZMUZK[2024]QD21)
Research Projects of Anshun University(No.asxybsjj202413).
