ReaxFF parameter optimization and reactive molecular dynamics simulation of cadmium metal

被引：0

作者：

Zhang, Yong ^{[1
]}

Zhou, Ling-Chen ^{[1
]}

Hou, Fang-Chao ^{[2
]}

Su, Hao-Long ^{[1
]}

Ye, Jing ^{[1
]}

Chen, Bo-Cong ^{[1
]}

Sun, Jing ^{[2
]}

Song, Liang ^{[1
]}

机构：

[1] Huaiyin Inst Technol, Fac Chem Engn, Natl & Local Joint Engn Res Ctr Mineral Salt Deep, Huaian 223003, Peoples R China

[2] Huaiyin Inst Technol, Fac Mech & Mat Engn, Jiangsu Prov Engn Res Ctr Biomed Mat & Adv Med Dev, Huaian 223003, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2025年 / 862卷

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

Cadmium; ReaxFF; Melting point; Coalescence; Molecular dynamics simulations; FORCE-FIELD; MECHANICAL-PROPERTIES; MAGNETIC-PROPERTIES; CHLORIDE; ACID;

D O I：

10.1016/j.cplett.2025.141864

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ReaxFF parameter of cadmium was trained and verified using different crystals and clusters as training sets. By performing ReaxFF molecular dynamics, the average density of Cd was 8.03 g/cm3, and the predicted melting point is 400 K. In the presence of lattice defects, Cd metal undergoes noticeable melting at temperatures higher than the predicted melting point. In addition, the sintering of two Cd nanoparticles, L-shaped, and T-shaped aggregates was explored. The nanoparticles mainly aggregated by surface diffusion and volume diffusion, formed sintering necks and finally sintered into a spherical shape.

引用

页数：10

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