[HTML][HTML] Diffusion behavior determined by the new n-body potential in highly immiscible W/Cu system through molecular dynamics simulations

K Wang, X Chen, S Huang, X Chen, Z Wang… - Journal of Materials …, 2023 - Elsevier
The excellent properties exhibited by W/Cu composites have stimulated the interest of many
researchers. Molecular dynamics (MD) plays an important role in regulating the alloy ratio …

[HTML][HTML] Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees

K Duan, Y He, Y Li, J Liu, J Zhang, Y Hu, R Lin… - Materials & Design, 2019 - Elsevier
We present a practical computational framework for the coarse-graining of cross-linked
epoxies by develo** a machine-learning technique, which integrates molecular dynamics …

[HTML][HTML] The nucleation and growth mechanism of solid-state amorphization and diffusion behavior at the W–Cu interface

K Wang, G Yao, M Lv, Z Wang, Y Huang… - Composites Part B …, 2024 - Elsevier
The W–Cu materials hold vast potential for applications in electronic information, nuclear
energy, and aerospace sectors. Here, we report a new occurrence of solid-state …

Interfacial structure and formation mechanism of tungsten/steel HIP diffusion bonding joints using Ni interlayer

Y Wang, S Chen, X Lei, J Yang, J Huang… - Journal of Manufacturing …, 2020 - Elsevier
Tungsten and steel were successfully bonded using hot isostatic pressing (HIP) diffusion
bonding with Ni interlayer. The influences of surface roughness, post-weld heat treatment …

Modified extended Finnis Sinclair potential for cubic crystal metal

K Wang, X Chen, X Chen, Y Huang, Z Wang - Computational Materials …, 2022 - Elsevier
Unlike the modified embedded atom method (MEAM), which requires consideration of the
bond angles, the embedded atom method (EAM) and Finnis Sinclair (FS) potential have …

Atomic-scale investigation on diffusion mechanism of immiscible Mo/Cu system under different temperatures and electric field

Y Lu, X Guo, W Zhao, Y Wang, J Du, C Mao… - Journal of Materials …, 2024 - Springer
Mo/Cu composites exhibit significant potential for applications in electronic packaging and
other domains. However, the diffusion process and mechanism of Mo/Cu composites are …

Study of high temperature mechanical properties and irradiation behavior of Zr3Al alloy by Chen's lattice inversion EAM

J Wang, N Lu, CH Zhang - Materials Today Communications, 2024 - Elsevier
An embedded atomic method based on Chen's lattice inversion (CLI-EAM) was developed
for the Zr 3 Al binary alloy. The reliability of the potential function was established through …

Lattice inversion potential with neural network corrections for metallic systems

F Wu, X Duan, P Qian, H Min, Y Wen, R Chen… - Computational Materials …, 2022 - Elsevier
By combining the lattice inversion method and the back-propagation neural network
(BPNN), we have developed a neural network-based lattice inversion potential (NN-LIP) …

Stability and interatomic potentials for M-doped TiV alloys (M= H, He, C, O) by first-principles simulations

X Yang, J Hu, W Jiang - The European Physical Journal D, 2019 - Springer
TiV alloy is an important candidate structural material of hydrogen storage and fusion reactor
systems. It will be inevitably invaded by impurity atoms such as H, He, C, and O in service …

Structural optimization and melting behavior investigation of Pd-Ag bimetallic nanoparticles by molecular simulations

M Guo, H He, Z Zhang, Z Liu, F **e, B Shan… - Computational Materials …, 2020 - Elsevier
Pd-Ag bimetallic nanoparticles have been researched among many fields due to their
excellent electronic, catalytic and optical properties. It's of great significance to learn about …