钛氢化物的第一性原理研究，TiHn: n = 1,2,3能量学和相变

Q3 Multidisciplinary

Walailak Journal of Science and Technology Pub Date : 2014-01-06 DOI:10.2004/WJST.V11I6.510

S. Kanagaprabha, R. Rajeswarapalanichamy, K. Iyakutti

{"title":"钛氢化物的第一性原理研究，TiHn: n = 1,2,3能量学和相变","authors":"S. Kanagaprabha, R. Rajeswarapalanichamy, K. Iyakutti","doi":"10.2004/WJST.V11I6.510","DOIUrl":null,"url":null,"abstract":"The electronic structure and structural phase transition of TiH n (n = 1, 2 and 3) are investigated using the Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) method with Local density approximation (LDA) and Atomic sphere approximation (ASA). The equilibrium geometries, the electronic band structure, and the total and partial Density of States (DOS) are obtained under various pressures, and are analyzed in comparison with the available experimental and theoretical data. It is predicted that the most stable structure of Titanium hydride is a cubic structure at normal pressure. Both TiH and TiH 2 undergo a structural phase transition from a cubic to a hexagonal phase under high pressure. The stability of TiM 2 H and TiMH 2 is analyzed. doi: 10.14456/WJST.2014.7","PeriodicalId":38275,"journal":{"name":"Walailak Journal of Science and Technology","volume":"11 1","pages":"525-536"},"PeriodicalIF":0.0000,"publicationDate":"2014-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"First Principles Study of Titanium Hydrides, TiHn: n = 1, 2, 3; Energetics and Phase Transition\",\"authors\":\"S. Kanagaprabha, R. Rajeswarapalanichamy, K. Iyakutti\",\"doi\":\"10.2004/WJST.V11I6.510\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The electronic structure and structural phase transition of TiH n (n = 1, 2 and 3) are investigated using the Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) method with Local density approximation (LDA) and Atomic sphere approximation (ASA). The equilibrium geometries, the electronic band structure, and the total and partial Density of States (DOS) are obtained under various pressures, and are analyzed in comparison with the available experimental and theoretical data. It is predicted that the most stable structure of Titanium hydride is a cubic structure at normal pressure. Both TiH and TiH 2 undergo a structural phase transition from a cubic to a hexagonal phase under high pressure. The stability of TiM 2 H and TiMH 2 is analyzed. doi: 10.14456/WJST.2014.7\",\"PeriodicalId\":38275,\"journal\":{\"name\":\"Walailak Journal of Science and Technology\",\"volume\":\"11 1\",\"pages\":\"525-536\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-01-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Walailak Journal of Science and Technology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2004/WJST.V11I6.510\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Multidisciplinary\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Walailak Journal of Science and Technology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2004/WJST.V11I6.510","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Multidisciplinary","Score":null,"Total":0}

引用次数: 1

摘要

采用局域密度近似(LDA)和原子球近似(ASA)的紧密结合线性松饼-锡轨道(TB-LMTO)方法研究了TiH n (n = 1、2和3)的电子结构和结构相变。得到了不同压力下的平衡几何形状、电子能带结构、总态密度和偏态密度，并与现有的实验和理论数据进行了对比分析。预测在常压下，氢化钛最稳定的结构是立方结构。TiH和tih2在高压下都经历了由立方相到六方相的结构相变。分析了timh2和timh2的稳定性。doi: 10.14456 / WJST.2014.7

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

First Principles Study of Titanium Hydrides, TiHn: n = 1, 2, 3; Energetics and Phase Transition

The electronic structure and structural phase transition of TiH n (n = 1, 2 and 3) are investigated using the Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) method with Local density approximation (LDA) and Atomic sphere approximation (ASA). The equilibrium geometries, the electronic band structure, and the total and partial Density of States (DOS) are obtained under various pressures, and are analyzed in comparison with the available experimental and theoretical data. It is predicted that the most stable structure of Titanium hydride is a cubic structure at normal pressure. Both TiH and TiH 2 undergo a structural phase transition from a cubic to a hexagonal phase under high pressure. The stability of TiM 2 H and TiMH 2 is analyzed. doi: 10.14456/WJST.2014.7

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Walailak Journal of Science and Technology Multidisciplinary-Multidisciplinary

CiteScore

0.80

自引率

0.00%

发文量

审稿时长

24 weeks

期刊介绍： The Walailak Journal of Science and Technology (Walailak J. Sci. & Tech. or WJST), is a peer-reviewed journal covering all areas of science and technology, launched in 2004. It is published 12 Issues (Monthly) by the Institute of Research and Innovation of Walailak University. The scope of the journal includes the following areas of research : - Natural Sciences: Biochemistry, Chemical Engineering, Chemistry, Materials Science, Mathematics, Molecular Biology, Physics and Astronomy. -Life Sciences: Allied Health Sciences, Biomedical Sciences, Dentistry, Genetics, Immunology and Microbiology, Medicine, Neuroscience, Nursing, Pharmaceutics, Psychology, Public Health, Tropical Medicine, Veterinary. -Applied Sciences: Agricultural, Aquaculture, Biotechnology, Computer Science, Cybernetics, Earth and Planetary, Energy, Engineering, Environmental, Food Science, Information Technology, Meat Science, Nanotechnology, Plant Sciences, Systemics