{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/straightforward-computation-of-high-pressure","title":"Straightforward computation of high-pressure elastic constants using Hooke's law: A prototype of metal Ru","arxiv_id":"2005.04331","date":"2020-05-09","proceeding":null,"authors":["Zhong-Li Liu","Xiu-Lu Zhang","Cuan-Cuan Zhu","Hai-Yan Wang"],"abstract":"In this paper, we did a systematic comparative study on the accuracy of two computational methods of elastic constants combined with the density functional theory (DFT), the stress-strain method and the energy-strain method. We took metal Ru as a prototype to compare its high-pressure elastic constants calculated by our present stress-strain method with the previous energy-strain results by others. Although the two methods yielded almost the same accuracy of high-pressure elastic constants for Ru, our stress-strain method directly based on the Hooke's law of elasticity theory is much straightforward and simple to implement. However, the energy-strain method needs complicated pressure corrections because of the pressure effects on the total energy. Various crystal systems have various pressure correction methods. Hence, the stress-strain method is preferred to calculate the high-pressure elastic constants of materials. Furthermore, we analyzed the variations of the elastic moduli, elastic anisotropy, sound velocities, Debye temperature of Ru with pressure.","url_abs":"https://arxiv.org/abs/2005.04331v1","url_pdf":"https://arxiv.org/pdf/2005.04331v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"straightforward-computation-of-high-pressure","repo_url":"https://github.com/zhongliliu/elastool","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}