Anjani K. Pandey, Chandra K. Dixit, Shivam Srivastava, Prachi Singh, Shipra Tripathi
{"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}
引用次数: 0
Abstract
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