Dynamic probing of structural evolution for Co50 Ni50 metallic glass during pressurized cooling using atomistic simulation

Journal of Molecular Modeling
Akash A Deshmukh, Snehanshu Pal

Abstract

In this study, firstly favorable glass-forming composition for the binary Co-Ni alloy is identified as Co50Ni50 based on statistically evaluated thermodynamic parameters such as mixing enthalpy (∆Hmix), mixing entropy (∆Smix), and topological parameter such as atomic size difference (δ). Secondly, molecular dynamics (MD) simulations have been performed to investigate the glass-forming ability (GFA) and cluster evolution during the rapid solidification (7.67 K/ps) of Co50Ni50 under hydrostatic pressure (0, 0.25, 0.50, 1, 1.25, 2, 3, 5 GPa). It has been observed that with increasing pressure, glass transition temperature (Tg) also increases thereby increasing the GFA of Co50Ni50. Moreover, Voronoi cluster analysis reveals that quasi-icosahedral type clusters such as <0281> and <0282>, mixed types of cluster such as <0363>, <0364>, <1254>, and <0372> and crystal type clusters such as <0443> and <0444> have maximum population among the other clusters at different pressures at Co as well as Ni-centered atoms.

References

May 21, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Cristina ToninelliJean-Philippe Bouchaud
Feb 24, 2009·Proceedings of the National Academy of Sciences of the United States of America·Smarajit KarmakarSrikanth Sastry
Oct 5, 2013·The Journal of Chemical Physics·Kai ZhangCorey S O'Hern
Mar 14, 2017·Physical Chemistry Chemical Physics : PCCP·Anastasia GulenkoJamieson K Christie
Apr 30, 2017·Physical Chemistry Chemical Physics : PCCP·Haitao ZhangZhaoyang Hou
Sep 14, 2017·ACS Combinatorial Science·Yanglin LiJan Schroers

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