Microhardness and mechanical stability of CdSexTe1-x: A pseudopotential approach

Bouarissa, N.

doi:10.1016/j.cocom.2019.e00435

Cited by 5 publications

(2 citation statements)

References 45 publications

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“…A virtual-crystal approximation (VCA) method within the density functional theory (DFT) framework [35] was used to investigate the effect of Ti alloying and crystalline orientation on the modulus of the films from a theoretical perspective. The VCA method is superior in terms of simplicity and efficiency, and has been used in the theoretical research of various alloy systems, including binary [36][37][38] and ternary [39] alloys, high-entropy alloys [40,41], alloy carbides [42,43], and nitrides [44]. In a VCA model of Cr-Ti solid solution, if two elements Cr and Ti are randomly distributed in the atomic ratio of x:1-x, a virtual element Cr x Ti 1−x will be produced to replace each alloying element Cr and Ti at the lattice site.…”

Section: Calculation Methodsmentioning

confidence: 99%

The structure and mechanical properties of Cr-based Cr-Ti alloy films

Liu¹,

Miao²,

Xu³

et al. 2022

Mater. Res. Express

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Previous studies have dealt with Cr and its alloy films that exhibit promising characteristics as surface modification layers for antiwear, anticorrosive, and decorative applications. However, the effect of Ti alloying on the structure and mechanical properties of Cr films has not been studied. This work aimed to the structure and mechanical properties of Cr-Ti alloy films in the Cr-rich side. To this end, pure Cr, Cr-6 at.% Ti, Cr-11 at.% Ti, Cr-16 at.% Ti, and Cr-21 at.% Ti alloy films were prepared by magnetron sputtering, and the structure and mechanical properties of the films were evaluated. The results indicated that all the films exhibited a Cr-based growth with body-centered cubic structure, and increasing the Ti content decreased the (110) orientation growth of Cr basis. Ti alloying increased the hardness of the films, while leaded to a monotonic decrease in the modulus of the films. The first-principles method was employed to demonstrate that the reduced modulus was determined by the Ti alloying degree, rather than the orientation evolution of the films. The analysis of H/E value suggested that the wear resistance of the films was improved by Ti alloying. The mechanical properties of present Cr-Ti alloy films, and other Cr-based alloy films or metallic glasses in publications were compared and discussed. We proposed that Ti alloying is a considerable way to explore advanced mechanical properties of Cr-based alloy films.

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Section: Calculation Methodsmentioning

confidence: 99%

The structure and mechanical properties of Cr-based Cr-Ti alloy films

Liu¹,

Miao²,

Xu³

et al. 2022

Mater. Res. Express

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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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