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However, its mechanical stability and fracture properties are still elusive. The mechanical stability, elastic, and fracture properties of PHOTH-graphene were investigated using classical molecular dynamics (MD) simulations equipped with REBO potential in this study. The influence of orientation and temperature on mechanical properties was evaluated. Specifically, the Young\u2019s modulus, toughness, and ultimate stress and strain varied by \u221226.14%, 36.46%, 29.04%, and 25.12%, respectively, when comparing the armchair direction to the zigzag direction. The percentage reduction in ultimate stress, ultimate strain, and toughness of the material in both directions after a temperature increase of 1000 K (from 200 K to 1200 K) ranged from 56.69% to 91.80%, and the Young\u2019s modulus was reduced by 13.63% and 7.25% in both directions, respectively, with Young\u2019s modulus showing lower sensitivity. Defects usually weaken the material\u2019s strength, but adding random point defects in the range of 3% to 5% significantly increases the ultimate strain of the material. Furthermore, hydrogen atom adsorption induces crack expansion to occur earlier, and the crack tip without hydrogen atom adsorption just began to expand when the strain was 0.135, while the crack tip with hydrogen atom adsorption had already undergone significant expansion. This study provides a reference for the possible future practical application of PHOTH-graphene in terms of mechanical properties and fracture failure.<\/jats:p>","DOI":"10.3390\/ma17194740","type":"journal-article","created":{"date-parts":[[2024,9,27]],"date-time":"2024-09-27T06:10:27Z","timestamp":1727417427000},"page":"4740","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene"],"prefix":"10.3390","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8281-8636","authenticated-orcid":false,"given":"Qing","family":"Peng","sequence":"first","affiliation":[{"name":"School of Science, Harbin Institute of Technology, Shenzhen 518055, China"},{"name":"State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China"},{"name":"Guangdong Aerospace Research Academy, Guangzhou 511458, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gen","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China"},{"name":"Institute of Manufacturing Engineering, Huaqiao University, Xiamen 361021, China"},{"name":"Institute of Mechanical Engineering and Automation, Huaqiao University, Xiamen 361021, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeyu","family":"Huang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China"},{"name":"Institute of Manufacturing Engineering, Huaqiao University, Xiamen 361021, China"},{"name":"Institute of Mechanical Engineering and Automation, Huaqiao University, Xiamen 361021, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xue","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ao","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4049-2180","authenticated-orcid":false,"given":"Xintian","family":"Cai","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China"},{"name":"Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration, Wuhan University, Wuhan 430072, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuqiang","family":"Zhang","sequence":"additional","affiliation":[{"name":"Institute of Manufacturing Engineering, Huaqiao University, Xiamen 361021, China"},{"name":"Institute of Mechanical Engineering and Automation, Huaqiao University, Xiamen 361021, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiao-Jia","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Science, Harbin Institute of Technology, Shenzhen 518055, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhongwei","family":"Hu","sequence":"additional","affiliation":[{"name":"Institute of Manufacturing Engineering, Huaqiao University, Xiamen 361021, China"},{"name":"Institute of Mechanical Engineering and Automation, Huaqiao University, Xiamen 361021, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,9,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"111457","DOI":"10.1016\/j.commatsci.2022.111457","article-title":"Atomistic simulations of mechanical properties and fracture of graphene: A review","volume":"210","author":"Kouchakzadeh","year":"2022","journal-title":"Comput. 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