Structural prediction of ultrahard semi-titanium boride (Ti sub(2)B) using the frozen-phonon method
The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti sub(2)B) are extensively studied using the pseudopotential plane-wave method within first-principles calculations. Soft transverse acoustic phonon modes are identified in the material, which has been as...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2016-03, Vol.18 (11), p.7927-7931 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Zhou, Dan Liu, Yanhui Shen, Bingjun Zhao, Xinle Xu, Ying Tian, Jian |
| description | The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti sub(2)B) are extensively studied using the pseudopotential plane-wave method within first-principles calculations. Soft transverse acoustic phonon modes are identified in the material, which has been assumed for a long time to have an Al sub(2)Cu-type structure with a I4/mcmspace group. Using the frozen-phonon method, a tetragonal I4/mstructure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al sub(2)Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the I4/mstructure of Ti sub(2)B at ambient pressure. The calculated high elastic constants, modulus, and ideal strength show that Ti sub(2)B possesses outstanding mechanical properties. |
| doi_str_mv | 10.1039/c6cp00758a |
| format | Article |
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Soft transverse acoustic phonon modes are identified in the material, which has been assumed for a long time to have an Al sub(2)Cu-type structure with a I4/mcmspace group. Using the frozen-phonon method, a tetragonal I4/mstructure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al sub(2)Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the I4/mstructure of Ti sub(2)B at ambient pressure. The calculated high elastic constants, modulus, and ideal strength show that Ti sub(2)B possesses outstanding mechanical properties.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c6cp00758a</identifier><language>eng</language><subject>Borides ; Crystal structure ; Dispersions ; Elastic constants ; Mathematical analysis ; Mechanical properties ; Phonons ; Stability</subject><ispartof>Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.7927-7931</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Zhou, Dan</creatorcontrib><creatorcontrib>Liu, Yanhui</creatorcontrib><creatorcontrib>Shen, Bingjun</creatorcontrib><creatorcontrib>Zhao, Xinle</creatorcontrib><creatorcontrib>Xu, Ying</creatorcontrib><creatorcontrib>Tian, Jian</creatorcontrib><title>Structural prediction of ultrahard semi-titanium boride (Ti sub(2)B) using the frozen-phonon method</title><title>Physical chemistry chemical physics : PCCP</title><description>The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti sub(2)B) are extensively studied using the pseudopotential plane-wave method within first-principles calculations. Soft transverse acoustic phonon modes are identified in the material, which has been assumed for a long time to have an Al sub(2)Cu-type structure with a I4/mcmspace group. Using the frozen-phonon method, a tetragonal I4/mstructure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al sub(2)Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the I4/mstructure of Ti sub(2)B at ambient pressure. 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Soft transverse acoustic phonon modes are identified in the material, which has been assumed for a long time to have an Al sub(2)Cu-type structure with a I4/mcmspace group. Using the frozen-phonon method, a tetragonal I4/mstructure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al sub(2)Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the I4/mstructure of Ti sub(2)B at ambient pressure. The calculated high elastic constants, modulus, and ideal strength show that Ti sub(2)B possesses outstanding mechanical properties.</abstract><doi>10.1039/c6cp00758a</doi></addata></record> |
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| ispartof | Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.7927-7931 |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Borides Crystal structure Dispersions Elastic constants Mathematical analysis Mechanical properties Phonons Stability |
| title | Structural prediction of ultrahard semi-titanium boride (Ti sub(2)B) using the frozen-phonon method |
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