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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

High-throughput ab-initio calculation of the elastic constants of alloys with vacancies - Ta0.5Al0.5N1-x and Nb0.5Al0.5N1-x with x = 0.03, 0.05 and 0.10

Hassani, Sadeq January 2023 (has links)
In today's data-driven society, data holds immense value and is sought after across various domains, including the realm of science. Materials science, in particular, relies heavily on data acquisition and analysis to further advancements in the field. In this study, data for an alloy database is generated through high-throughput calculations, serving as a valuable resource for investigating the effects of vacancy concentration on the structural and mechanical properties of (TM)0.5Al0.5N1-x random alloys. The alloys, comprised of Ta or Nb (TM), exhibit promising potential for diverse applications such as cutting tool, electrical and optical devices, etc. To accurately represent the average behavior of real random alloys, special quasirandom structures (SQS) are utilized, and the short-range order (SRO) parameters are analyzed using the ATAT code. A two-level computational approach with different convergence criteria is used to investigate the influence of vacancy concentration on alloys. This approach utilizes the high throughput toolkit (httk) software package in conjunction with VASP calculations. The calculations are performed on supercomputer resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS). The elastic constants of the alloys are calculated using the httk software, providing insights into their mechanical properties. The findings highlight the substantial influence of vacancy concentration on the structural and mechanical behavior of (TM)0.5Al0.5N1-x random alloys.

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