تقرير
Investigating elastic constants across diverse strain-matrix sets
| العنوان: | Investigating elastic constants across diverse strain-matrix sets |
|---|---|
| المؤلفون: | Liu, Zhong-Li, Wei, Ya-Dong, Xu, Xiao-Dong, Li, Wei-Qi, Lv, Gang, Yang, Jian-Qun, Li, Xing-Ji, Ekuma, Chinedu E. |
| سنة النشر: | 2020 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Physics - Computational Physics |
| الوصف: | Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic constants of materials using the stress-strain method. Herein, we systematically investigate the computational efficiency of OHESS across a broad range of crystal systems and compare it with other notable stress-strain approaches, such as the single-element strain-matrix sets and the universal linear-independent coupling strains. Notably, our data affirm the superior efficacy of OHESS among the strain-matrix sets under consideration. We believe OHESS will markedly improve computational efficiency in determining the elastic constants and mechanical properties, becoming an indispensable tool for material research, design, and high-throughput screening. Comment: 14 pages, 2 figures |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2002.00005 |
| رقم الأكسشن: | edsarx.2002.00005 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |