Anjani K. Pandey, Chandra K. Dixit, Shivam Srivastava, Prachi Singh, Shipra Tripathi
{"title":"二氧化钛（金红石相）热弹性性能的理论预测","authors":"Anjani K. Pandey, Chandra K. Dixit, Shivam Srivastava, Prachi Singh, Shipra Tripathi","doi":"10.1007/s40009-023-01358-0","DOIUrl":null,"url":null,"abstract":"<div><p>The equation of state plays a crucial role in calculating the elastic properties of nano TiO<sub>2</sub> (Rutile phase). In this study, we used three different equations of state, namely Birch Murnaghan 3rd EOS, modified Lenard Jones EOS, and Vinet–Rydberg EOS to investigate the thermoelastic properties of titanium dioxide under high pressure. The obtained results for pressure calculations at different values of <i>V</i>/<i>V</i><sub>0</sub> are in good agreement with available experimental data, indicating that these EOSs can be used for calculating the thermoelastic properties of nanomaterials as well. In this research, we established the bulk modulus, first pressure derivative of bulk modulus, and the Grüneisen parameter. The theoretically calculated results were compared with the available data, and it was found that the ratio of <i>γ</i>/Ω (where Ω = <i>V</i>/<i>V</i><sub>0</sub>), i.e., the variation of Grüneisen parameter with volume compression ratio remains constant for solids.</p></div>","PeriodicalId":717,"journal":{"name":"National Academy Science Letters","volume":"47 4","pages":"375 - 378"},"PeriodicalIF":1.2000,"publicationDate":"2023-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical Prediction for Thermo-Elastic Properties of TiO2 (Rutile Phase)\",\"authors\":\"Anjani K. Pandey, Chandra K. Dixit, Shivam Srivastava, Prachi Singh, Shipra Tripathi\",\"doi\":\"10.1007/s40009-023-01358-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The equation of state plays a crucial role in calculating the elastic properties of nano TiO<sub>2</sub> (Rutile phase). In this study, we used three different equations of state, namely Birch Murnaghan 3rd EOS, modified Lenard Jones EOS, and Vinet–Rydberg EOS to investigate the thermoelastic properties of titanium dioxide under high pressure. The obtained results for pressure calculations at different values of <i>V</i>/<i>V</i><sub>0</sub> are in good agreement with available experimental data, indicating that these EOSs can be used for calculating the thermoelastic properties of nanomaterials as well. In this research, we established the bulk modulus, first pressure derivative of bulk modulus, and the Grüneisen parameter. The theoretically calculated results were compared with the available data, and it was found that the ratio of <i>γ</i>/Ω (where Ω = <i>V</i>/<i>V</i><sub>0</sub>), i.e., the variation of Grüneisen parameter with volume compression ratio remains constant for solids.</p></div>\",\"PeriodicalId\":717,\"journal\":{\"name\":\"National Academy Science Letters\",\"volume\":\"47 4\",\"pages\":\"375 - 378\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2023-11-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"National Academy Science Letters\",\"FirstCategoryId\":\"4\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s40009-023-01358-0\",\"RegionNum\":4,\"RegionCategory\":\"综合性期刊\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"National Academy Science Letters","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1007/s40009-023-01358-0","RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
摘要
状态方程在计算纳米二氧化钛（金红石相）的弹性特性中起着至关重要的作用。在这项研究中，我们使用了三种不同的状态方程，即 Birch Murnaghan 3rd EOS、修正的 Lenard Jones EOS 和 Vinet-Rydberg EOS，来研究二氧化钛在高压下的热弹性特性。不同 V/V0 值下的压力计算结果与现有实验数据非常吻合，表明这些 EOS 也可用于计算纳米材料的热弹性特性。在这项研究中，我们建立了体弹性模量、体弹性模量的一压导数以及格吕尼森参数。将理论计算结果与现有数据进行比较后发现，γ/Ω 的比值（其中 Ω = V/V0），即格鲁尼森参数随体积压缩比的变化对于固体来说保持不变。
Theoretical Prediction for Thermo-Elastic Properties of TiO2 (Rutile Phase)
The equation of state plays a crucial role in calculating the elastic properties of nano TiO2 (Rutile phase). In this study, we used three different equations of state, namely Birch Murnaghan 3rd EOS, modified Lenard Jones EOS, and Vinet–Rydberg EOS to investigate the thermoelastic properties of titanium dioxide under high pressure. The obtained results for pressure calculations at different values of V/V0 are in good agreement with available experimental data, indicating that these EOSs can be used for calculating the thermoelastic properties of nanomaterials as well. In this research, we established the bulk modulus, first pressure derivative of bulk modulus, and the Grüneisen parameter. The theoretically calculated results were compared with the available data, and it was found that the ratio of γ/Ω (where Ω = V/V0), i.e., the variation of Grüneisen parameter with volume compression ratio remains constant for solids.
期刊介绍：
The National Academy Science Letters is published by the National Academy of Sciences, India, since 1978. The publication of this unique journal was started with a view to give quick and wide publicity to the innovations in all fields of science
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
