Exploring the structural and mechanical properties of single-Component Mo metallic glasses

M Gounzari and A Kotri and Y Belkassmi and Y Lachtioui and M Sahal, SOLID STATE COMMUNICATIONS, 376, 115373 (2023).

DOI: 10.1016/j.ssc.2023.115373

In this paper, we employed molecular dynamics (MD) simulations to investigate how the cooling rate affects the structural and mechanical properties of molybdenum monoatomic glasses (Mo-MG). We also examined the influence of cooling rates on the glass transition temperature, showing a decrease as the cooling rates decreased. The analysis of structural properties using techniques such as radial distribution function (RDF), Voronoi tessellation analysis, and common neighbor analysis (CNA) revealed that the cooling rates have a significant impact on the local structure of Mo-MG. The RDF function displayed a splitting in the second peak, indicating the formation of a super-cooled liquid state. The CNA analysis identified the most dominant local structures as icosahedral configurations, specifically < 0,1,10,2 & rang;, < 0,0,12,0 & rang;, and < 0,0,12,2 & rang;. The mechanical properties were calculated using the Virial theorem implemented in the LAMMPS simulation software. The results indicated that the ultimate strengths of Mo-MG were comparable to those of crystalline molybdenum. However, the ultimate strength decreased with increasing cooling rate, indicating that higher cooling rates result in weaker Mo-MG samples. A similar trend was observed for Young's modulus, where increasing cooling rates led to a decrease in the stiffness of the formed Mo-MG.

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