Ab-initio study of the structural and optoelectronic properties of BaSe1-xSx alloys

Gagui, S.; Zaidi, B.; Megdoud, Y.; Hadjoudja, B.; Chouial, B.; Meradji, H.; Ghémid, S.; Shekhar, Chander

doi:10.1016/j.cocom.2019.e00433

Cited by 5 publications

(1 citation statement)

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“…A system can also be polydisperse due to the distribution of many other variables characterizing the system, e.g., charge, shape, interaction energy, etc. In addition to experimental works mentioned above, these systems have drawn attention of researchers from theoretical and computational perspectives [15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30]. The computer simulations of one such extreme case of mixing, where all particles are considered to be different by considering random interactions between them, has shown significant improvement in cohesive forces between the particles which in turn increases the yield strength of the system [17].…”

Section: Introductionmentioning

confidence: 99%

Enhanced attraction between particles in a bidisperse mixture with random pair-wise interactions

Priya¹,

Jaiswal²

2020

Preprint

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Motivated by growing interests in multicomponent metallic alloys and complex fluids, we study a complex mixture with bidispersity in size and polydispersity in energy. The energy polydispersity in the system is introduced by considering random pair-wise interactions between the particles. Extensive molecular dynamics simulations are performed to compute potential energy and neighborhood identity ordering (NIO) parameter as a function of temperature for a wide range of parameters including size-ratio and concentration of the two species by quenching it from a high temperature fluid state to a crystalline state. Our findings demonstrate an enhancement of the neighborhood identity ordering on addition of particles of different sizes. Moreover, a comparatively higher increase in NIO parameter is achieved by tuning the size-ratio of the particles. We also propose NIO parameter to be a good marker to differentiate systems (below the liquid-to-solid transition temperature) having different values of size-ratio and concentrations. Effect of cooling rates on NIO parameter is also discussed.

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