First-principles study of W, WN, WN 2 , and WN 3
2009; Wiley; Volume: 247; Issue: 1 Linguagem: Inglês
10.1002/pssb.200945310
ISSN1521-3951
Autores Tópico(s)MXene and MAX Phase Materials
Resumophysica status solidi (b)Volume 247, Issue 1 p. 54-58 Original Paper First-principles study of W, WN, WN2, and WN3 Lu Song, Lu Song Institute of Computational Materials Science and Physics Department, Henan University, Kaifeng 475004, P.R. ChinaSearch for more papers by this authorYuan-Xu Wang, Corresponding Author Yuan-Xu Wang wangyx@henu.edu.cn Institute of Computational Materials Science and Physics Department, Henan University, Kaifeng 475004, P.R. ChinaPhone: 0086-378-3881488, Fax: 0086-378-3881488Search for more papers by this author Lu Song, Lu Song Institute of Computational Materials Science and Physics Department, Henan University, Kaifeng 475004, P.R. ChinaSearch for more papers by this authorYuan-Xu Wang, Corresponding Author Yuan-Xu Wang wangyx@henu.edu.cn Institute of Computational Materials Science and Physics Department, Henan University, Kaifeng 475004, P.R. ChinaPhone: 0086-378-3881488, Fax: 0086-378-3881488Search for more papers by this author First published: 28 December 2009 https://doi.org/10.1002/pssb.200945310Citations: 19Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract First-principles calculations were performed to investigate the structural, elastic, and electronic properties of W and its nitrides. The results show that the bulk modulus decreases with the increase in the nitrogen content for the tungsten nitrides. A comparison of the calculated ratio of the shear modulus to the bulk modulus for W, WN, WN2, and WN3 suggests the more pronounced directional bonding between the ions in monoclinic WN2. The lowest formation enthalpy and smallest states on the Fermi level indicate the most stability of WN2 among the three tungsten nitrides. The origin of the changes for the elastic moduli and density of states (DOSs) on the Fermi level are discussed. Citing Literature Volume247, Issue1January 2010Pages 54-58 RelatedInformation
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