Construction of an n-Body Potential for Revealing the Atomic Mechanism for Direct Alloying of Immiscible Tungsten and Copper
T Zeng and F Li and Y Huang, MATERIALS, 14, 5988 (2021).
W-Cu laminated composites are critical materials used to construct nuclear fusion reactors, and it is very important to obtain direct alloying between W and Cu at the W/Cu interfaces of the composites. Our previous experimental studies showed that it is possible to overcome the immiscibility between W and Cu and obtain direct alloying when the alloying temperature is close to the melting point of Cu. Because the W-Cu interatomic potentials published thus far cannot accurately reproduce the alloying behaviors of immiscible W and Cu, an interatomic potential suitable for the W-Cu system has been constructed in the present study. Based on this potential, direct alloying between W and Cu at high temperature has been verified, and the corresponding diffusion mechanism has been studied, through molecular dynamics (MD) simulations. The results indicate that the formation of an amorphous Cu layer at the W/Cu interface plays a critical role in alloying because it allows Cu atoms to diffuse into W. The simulation results for direct alloying between W and Cu can be verified by experimental results and transmission electron microscopy observations. This indicates that the constructed W-Cu potential can correctly model the high-temperature performance of the W-Cu system and the diffusion mechanism of direct alloying between W and Cu.
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