Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys
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| Title: | Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys |
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| Authors: | Starikov, Sergei, Grigorev, Petr, Lee, Sang-Hyeok, Xie, Zhuocheng, Olsson, Pär |
| Contributors: | Lund University, Profile areas and other strong research environments, Strategic research areas (SRA), eSSENCE: The e-Science Collaboration, Lunds universitet, Profilområden och andra starka forskningsmiljöer, Strategiska forskningsområden (SFO), eSSENCE: The e-Science Collaboration, Originator, Lund University, Faculty of Engineering, LTH, Departments at LTH, Department of Industrial and Mechanical Sciences, Mechanics, Materials and Component Design, Lunds universitet, Lunds Tekniska Högskola, Institutioner vid LTH, Institutionen för industri- och maskinvetenskaper, Mekanik, Material och Komponentdesign, Originator, Lund University, Faculty of Engineering, LTH, Departments at LTH, Department of Industrial and Mechanical Sciences, Mechanics, Lunds universitet, Lunds Tekniska Högskola, Institutioner vid LTH, Institutionen för industri- och maskinvetenskaper, Mekanik, Originator |
| Source: | Computational Materials Science. 262 |
| Subject Terms: | Engineering and Technology, Materials Engineering, Metallurgy and Metallic Materials, Teknik, Materialteknik, Metallurgi och metalliska material |
| Description: | This work is devoted to the development and comprehensive validation of a new interatomic potential for bcc and hcp refractory alloys based on the Wsingle bondMosingle bondNbsingle bondTasingle bondZrsingle bondTi system. The presented model allows the simulation of various structural transformations, as well as the behavior of crystal defects in several of the phases observed in this system. The classical form of the potential enables simulations of atomic systems comprising up to atoms for durations longer than a million time steps using a routine computational setting. The wide applicability of the developed model is demonstrated by the example of studying phase transformations in Tisingle bondNb alloys and the properties of defects in Laves phases. |
| File Description: | electronic |
| Access URL: | https://lucris.lub.lu.se/ws/files/233774656/Starikov_2026.pdf |
| Database: | SwePub |
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