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.
| Identifer | oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:liu-195907 |
| Date | January 2023 |
| Creators | Hassani, Sadeq |
| Publisher | Linköpings universitet, Teoretisk Fysik |
| Source Sets | DiVA Archive at Upsalla University |
| Language | English |
| Detected Language | English |
| Type | Student thesis, info:eu-repo/semantics/bachelorThesis, text |
| Format | application/pdf |
| Rights | info:eu-repo/semantics/openAccess |
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