Structural prediction of ultrahard semi-titanium boride (TiB) using the frozen-phonon method
The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti 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 assume...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2016-03, Vol.18 (11), p.7927-7931 |
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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
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
2
Cu-type structure with a
I
4/
mcm
space group. Using the frozen-phonon method, a tetragonal
I
4/
m
structure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al
2
Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the
I
4/
m
structure of Ti
2
B at ambient pressure. The calculated high elastic constants, modulus, and ideal strength show that Ti
2
B possesses outstanding mechanical properties.
Using the frozen-phonon method, a tetragonal
I
4/
m
structure with outstanding mechanical properties is uncovered to be energetically more stable than the previously assumed Al
2
Cu-type structure. |
| doi_str_mv | 10.1039/c6cp00758a |
| format | Article |
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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
2
Cu-type structure with a
I
4/
mcm
space group. Using the frozen-phonon method, a tetragonal
I
4/
m
structure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al
2
Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the
I
4/
m
structure of Ti
2
B at ambient pressure. The calculated high elastic constants, modulus, and ideal strength show that Ti
2
B possesses outstanding mechanical properties.
Using the frozen-phonon method, a tetragonal
I
4/
m
structure with outstanding mechanical properties is uncovered to be energetically more stable than the previously assumed Al
2
Cu-type structure.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c6cp00758a</identifier><identifier>PMID: 26956922</identifier><language>eng</language><publisher>England</publisher><ispartof>Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.7927-7931</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c309t-df5af1204ac54fe168e6fc4074b038b65ed54035748de61878e95ecb9f1c69f73</citedby><cites>FETCH-LOGICAL-c309t-df5af1204ac54fe168e6fc4074b038b65ed54035748de61878e95ecb9f1c69f73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26956922$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></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 (TiB) using the frozen-phonon method</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti
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
2
Cu-type structure with a
I
4/
mcm
space group. Using the frozen-phonon method, a tetragonal
I
4/
m
structure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al
2
Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the
I
4/
m
structure of Ti
2
B at ambient pressure. The calculated high elastic constants, modulus, and ideal strength show that Ti
2
B possesses outstanding mechanical properties.
Using the frozen-phonon method, a tetragonal
I
4/
m
structure with outstanding mechanical properties is uncovered to be energetically more stable than the previously assumed Al
2
Cu-type structure.</description><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNpFkT1PwzAQhi0EoqWwsIM8FqSAndhOMpaKL6kSSJQNKXKcMzVK4mA7A_x6UlrKdCfdc8_wvgidUnJFSZJfK6E6QlKeyT00pkwkUU4ytr_bUzFCR95_EEIop8khGsUi5yKP4zF6ewmuV6F3ssadg8qoYGyLrcZ9HZxcSVdhD42JggmyNX2DS-tMBXi6NDcXuPemfcdhBVg7-w1t1K1sO_w3EFa2OkYHWtYeTrZzgl7vbpfzh2jxdP84ny0ilZA8RJXmUtOYMKk400BFBkIrRlJWkiQrBYeKM5LwlGUVCJqlGeQcVJlrqkSu02SCphtv5-xnDz4UjfEK6lq2YHtf0DSNKRuEa_RygypnvXegi86ZRrqvgpJinWYxF_Pn3zRnA3y-9fZlA9UO_YtvAM42gPNqd_2vI_kBFo16IA</recordid><startdate>20160321</startdate><enddate>20160321</enddate><creator>Zhou, Dan</creator><creator>Liu, Yanhui</creator><creator>Shen, Bingjun</creator><creator>Zhao, Xinle</creator><creator>Xu, Ying</creator><creator>Tian, Jian</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20160321</creationdate><title>Structural prediction of ultrahard semi-titanium boride (TiB) using the frozen-phonon method</title><author>Zhou, Dan ; Liu, Yanhui ; Shen, Bingjun ; Zhao, Xinle ; Xu, Ying ; Tian, Jian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c309t-df5af1204ac54fe168e6fc4074b038b65ed54035748de61878e95ecb9f1c69f73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhou, Dan</creatorcontrib><creatorcontrib>Liu, Yanhui</creatorcontrib><creatorcontrib>Shen, Bingjun</creatorcontrib><creatorcontrib>Zhao, Xinle</creatorcontrib><creatorcontrib>Xu, Ying</creatorcontrib><creatorcontrib>Tian, Jian</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhou, Dan</au><au>Liu, Yanhui</au><au>Shen, Bingjun</au><au>Zhao, Xinle</au><au>Xu, Ying</au><au>Tian, Jian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural prediction of ultrahard semi-titanium boride (TiB) using the frozen-phonon method</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2016-03-21</date><risdate>2016</risdate><volume>18</volume><issue>11</issue><spage>7927</spage><epage>7931</epage><pages>7927-7931</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti
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
2
Cu-type structure with a
I
4/
mcm
space group. Using the frozen-phonon method, a tetragonal
I
4/
m
structure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al
2
Cu-type structure. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the
I
4/
m
structure of Ti
2
B at ambient pressure. The calculated high elastic constants, modulus, and ideal strength show that Ti
2
B possesses outstanding mechanical properties.
Using the frozen-phonon method, a tetragonal
I
4/
m
structure with outstanding mechanical properties is uncovered to be energetically more stable than the previously assumed Al
2
Cu-type structure.</abstract><cop>England</cop><pmid>26956922</pmid><doi>10.1039/c6cp00758a</doi><tpages>5</tpages></addata></record> |
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| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| title | Structural prediction of ultrahard semi-titanium boride (TiB) using the frozen-phonon method |
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