The mechanical properties of TCP phase of rapidly cooled molybdenum

MS Fu and Q Zheng and AG Bu and Z Tian and Q Xie, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 27, 7946-7956 (2023).

DOI: 10.1016/j.jmrt.2023.11.240

The rapidly-cooling of pure molybdenum (Mo) at 1010 Ks-1 and the uniaxial tensile of the solid at a strain rate of 2 x 10 s-1 were studied by molecular dynamics simulation; then the structure evolution was investigated in terms of pair distribution function and the largest standard cluster analysis. It is found that Mo melt was cooled into a complex crystal with multiple characteristic lengths. Further analysis revealed that it is a mixture topological close packing (TCP) crystal composed of the dominated A15 phase (Mo-A15) and the less Z phase, with H phase as twin grain boundary. The Phonon spectrum, potential energy, and cohesion energy revealed that MoA15 is stable slightly inferior to Mo-bcc. Compared to the prevailing bcc Mo, Mo-A15 holds much higher Young's modulus, ultimate tensile strength, and Yield strength, being a representative material for barrier layer with high hardness.

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