超快激光诱导Cu薄膜熔化的神经网络分子动力学研究

高天雨, 曾启昱, 陈博, 康冬冬, 戴佳钰

Neural Network Molecular Dynamics Study of Ultrafast Laser-Induced Melting of Copper Nanofilms

GAO Tianyu, ZENG Qiyu, CHEN Bo, KANG Dongdong, DAI Jiayu

表1 不同热力学条件下Cu深度势能(DP)模型的构型探索

Table 1 Details of the exploration strategy for the deep potential (DP) model of Cu system under different thermodynamics conditions

Iter. Lattice structure Time / ps Ensemble type Temperature / K Pressure / GPa Sampled configuration 0 fcc 0.5 NPT 300 0 0 1 fcc 1 NPT 300 0 0 2 fcc 2 NPT 300 0 0 3 fcc 4 NPT 300 0 0 4 fcc 8 NPT 300 0 0 5 fcc 16 NPT 300 0 5 6 fcc 4 NVT 200, 400 7 7 fcc 16 NVT 200, 400 1 8 fcc 2 NVT 500 60 9 fcc 4 NVT 500 5 10 fcc 16 NVT 500 10 11 fcc 2 NVT 800 13 12 fcc 4 NVT 800 9 13 fcc 16 NVT 800 60 14 fcc 2 NVT 1000, 1200, 1500 60 15 fcc 4 NVT 1000, 1200, 1500 60 16 fcc 16 NVT 1000, 1200, 1500 60 17 fcc 0.5 NPT 300 0 21 18 fcc 1 NPT 300 0 46 19 fcc 2 NPT 300 0 60 20 fcc 4 NPT 300 0 60 21 fcc 8 NPT 300 0 60 22 fcc 16 NVT 300 60 23 fcc 4 NVT 200, 400 60 24 fcc 16 NVT 200, 400 60 25 fcc 2 NVT 500 60 26 fcc 4 NVT 500 60 27 fcc 16 NVT 500 60 28 fcc 2 NVT 800 60 29 fcc 4 NVT 800 60 30 fcc 16 NVT 800 60 31 fcc 2 NVT 1000, 1200 60 32 fcc 4 NVT 1000, 1200 60 33 fcc 8 NVT 1000, 1200 60 34 fcc, liquid 2 NVT 1500, 2000, 2500 60, 60 35 fcc, liquid 4 NVT 1500, 2000, 2500 60, 60 36 fcc, liquid 8 NVT 1500, 2000, 2500 60, 60 37 Liquid 2 NVT 3000 60