Speaker
Description
Cobaltite (CoAsS) possesses a structure similar to that of pyrite, which facilitates the development of interatomic potentials for atomistic simulations based on previously derived pyrite models. This study employed the atomistic molecular dynamics simulation to investigate the effect of temperature on the structural and dynamic properties of bulk cobaltite. The developed model predicted a lattice parameter of 5.571 Å, which was in good agreement with the experimental value of 5.582 Å. In addition, the calculated elastic constants were also found to compare well with the reported theoretical data and satisfy the mechanical stability criteria for cubic system. This confirmed the robustness of the potential model in replicating the structural properties. The validated potential model was subsequently applied to examine temperature-dependent behaviour. Properties such as structural changes, configurational energy, radial distribution functions, and diffusion coefficients were analyzed over a range of temperatures. The melting point of cobaltite was estimated to lie between 900 K and 1100 K. These results demonstrated the strong predictive capability of the potential model for phase transition behaviour, highlighting the reliability of the interatomic potentials developed.
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |