{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,20]],"date-time":"2026-09-20T20:47:27Z","timestamp":1789937247216,"version":"4.0.1"},"reference-count":51,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2016,11,10]],"date-time":"2016-11-10T00:00:00Z","timestamp":1478736000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2016,11,10]],"date-time":"2016-11-10T00:00:00Z","timestamp":1478736000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Motivated by recent successful synthesis of transition metal dinitride TiN<jats:sub>2<\/jats:sub>, the electronic structure and mechanical properties of the discovered TiN<jats:sub>2<\/jats:sub> and other two family members (ZrN<jats:sub>2<\/jats:sub> and HfN<jats:sub>2<\/jats:sub>) have been thus fully investigated by using first-principles calculations to explore the possibilities and provide guidance for future experimental efforts. The incompressible nature of these tetragonal TMN<jats:sub>2<\/jats:sub> (TM\u2009=\u2009Ti, Zr, and Hf) compounds has been demonstrated by the calculated elastic moduli, originating from the strong N-N covalent bonds that connect the TMN<jats:sub>8<\/jats:sub> units. However, as compared with traditional <jats:italic>fcc<\/jats:italic> transition metal mononitride (TMN), the TMN<jats:sub>2<\/jats:sub> possess a larger elastic anisotropy may impose certain limitations on possible applications. Further mechanical strength calculations show that tetragonal TMN<jats:sub>2<\/jats:sub> exhibits a strong resistance against (100)[010] shear deformation prevents the indenter from making a deep imprint, whereas the peak stress values (below 12\u2009GPa) of TMN<jats:sub>2<\/jats:sub> along \"Equation missing\"shear directions are much lower than those of TMN, showing their lower shear resistances than these known hard wear-resistant materials. The shear deformation of TMN<jats:sub>2<\/jats:sub> at the atomic level during shear deformation can be attributed to the collapse of TMN<jats:sub>8<\/jats:sub> units with breaking of TM-N bonds through the bonding evolution and electronic localization analyses.<\/jats:p>","DOI":"10.1038\/srep36911","type":"journal-article","created":{"date-parts":[[2016,11,10]],"date-time":"2016-11-10T10:42:32Z","timestamp":1478774552000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":25,"title":["Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN2 (TM\u2009=\u2009Ti, Zr, and Hf)"],"prefix":"10.1038","volume":"6","author":[{"given":"Meiguang","family":"Zhang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ke","family":"Cheng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haiyan","family":"Yan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qun","family":"Wei","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Baobing","family":"Zheng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2016,11,10]]},"reference":[{"key":"BFsrep36911_CR1","unstructured":"Toth, L. 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