Content area
This study develops a machine learning potential (MLP) based on the Moment Tensor Potential (MTP) method for the TaN-Ce system. This potential is employed to investigate the interfacial structure and wetting behavior between liquid Ce and solid TaN. Molecular dynamics (MDs) simulations reveal that liquid Ce exhibits significant wetting on the TaN surface at high temperatures. The interfacial region undergoes pre-melting and component interdiffusion, forming an amorphous transition layer. Nitrogen atoms display high diffusivity, leading to surface mass loss, while tantalum atoms demonstrate excellent thermal stability and penetration resistance. These findings provide theoretical support for the design of interfacial materials and corrosion control in high-temperature metallurgy.
Details
Simulation;
Software packages;
Tantalum;
Tantalum nitrides;
Thermal stability;
Interdiffusion;
Wetting;
Nitrogen atoms;
Tensors;
Thermal resistance;
Atomic properties;
Molecular dynamics;
Contact angle;
Boundary conditions;
High temperature;
Liquid-solid interfaces;
Metallurgy;
Interfaces;
Transition layers;
Corrosion;
Penetration resistance
1 National Key Laboratory of Particle Transport and Separation Technology, Tianjin 300180, China; [email protected] (Y.Z.); [email protected] (X.L.), Research Institute of Physics and Chemistry Engineering of Nuclear Industry, Tianjin 300180, China
2 State Key Laboratory of Cemented Carbide, College of Materials Science and Engineering, Hunan University, Changsha 410082, China; [email protected] (J.C.); [email protected] (H.C.)