{"title":"透辉石型氢化物 NaBeH3 材料机械特性的压力依赖性：第一原理计算","authors":"M Rahrah, N Lebga, A Latreche, S Daoud","doi":"10.1007/s12034-024-03320-2","DOIUrl":null,"url":null,"abstract":"<div><p>First principle calculations of the elastic constants of perovskite-type hydride NaBeH<sub>3</sub> material have been accomplished using the density functional theory (DFT) within the local density approximation (LDA) and the pseudopotential plane-wave method. The elastic constants were compared fairly well with those previously calculated. We have also calculated the dependence of the elastic constants on hydrostatic pressure from 0 up to 96.55 GPa. We have found that the elastic constants follow a quadratic law with respect to the pressure. In this study, the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, acoustic wave speed and Debye temperature of cubic NaBeH<sub>3</sub> material are also determined as a function of pressure. Both the acoustic wave speed and the Debye temperature of NaBeH<sub>3</sub> material change monotonously and non-linearly with increasing the pressure from 0 up to 96.55 GPa.</p><h3>Graphical Abstract</h3>\n<div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"47 4","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Pressure dependence of mechanical properties of perovskite-type hydride NaBeH3 material: first principle calculations\",\"authors\":\"M Rahrah, N Lebga, A Latreche, S Daoud\",\"doi\":\"10.1007/s12034-024-03320-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>First principle calculations of the elastic constants of perovskite-type hydride NaBeH<sub>3</sub> material have been accomplished using the density functional theory (DFT) within the local density approximation (LDA) and the pseudopotential plane-wave method. The elastic constants were compared fairly well with those previously calculated. We have also calculated the dependence of the elastic constants on hydrostatic pressure from 0 up to 96.55 GPa. We have found that the elastic constants follow a quadratic law with respect to the pressure. In this study, the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, acoustic wave speed and Debye temperature of cubic NaBeH<sub>3</sub> material are also determined as a function of pressure. Both the acoustic wave speed and the Debye temperature of NaBeH<sub>3</sub> material change monotonously and non-linearly with increasing the pressure from 0 up to 96.55 GPa.</p><h3>Graphical Abstract</h3>\\n<div><figure><div><div><picture><img></picture></div></div></figure></div></div>\",\"PeriodicalId\":502,\"journal\":{\"name\":\"Bulletin of Materials Science\",\"volume\":\"47 4\",\"pages\":\"\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-09-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Bulletin of Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12034-024-03320-2\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Bulletin of Materials Science","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s12034-024-03320-2","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Pressure dependence of mechanical properties of perovskite-type hydride NaBeH3 material: first principle calculations
First principle calculations of the elastic constants of perovskite-type hydride NaBeH3 material have been accomplished using the density functional theory (DFT) within the local density approximation (LDA) and the pseudopotential plane-wave method. The elastic constants were compared fairly well with those previously calculated. We have also calculated the dependence of the elastic constants on hydrostatic pressure from 0 up to 96.55 GPa. We have found that the elastic constants follow a quadratic law with respect to the pressure. In this study, the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, acoustic wave speed and Debye temperature of cubic NaBeH3 material are also determined as a function of pressure. Both the acoustic wave speed and the Debye temperature of NaBeH3 material change monotonously and non-linearly with increasing the pressure from 0 up to 96.55 GPa.
期刊介绍：
The Bulletin of Materials Science is a bi-monthly journal being published by the Indian Academy of Sciences in collaboration with the Materials Research Society of India and the Indian National Science Academy. The journal publishes original research articles, review articles and rapid communications in all areas of materials science. The journal also publishes from time to time important Conference Symposia/ Proceedings which are of interest to materials scientists. It has an International Advisory Editorial Board and an Editorial Committee. The Bulletin accords high importance to the quality of articles published and to keep at a minimum the processing time of papers submitted for publication.
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