Physical properties of hexagonal WN2 under pressure
A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approx- imation. The calculated equilibrium parameters are in good agreement with...
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| Veröffentlicht in: | Chinese physics B 2011-09, Vol.20 (9), p.163-170 |
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| container_title | Chinese physics B |
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| creator | 李晓凤 翟红村 付宏志 刘中利 姬广富 |
| description | A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approx- imation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained. |
| doi_str_mv | 10.1088/1674-1056/20/9/093101 |
| format | Article |
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The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained.</description><identifier>ISSN: 1674-1056</identifier><identifier>EISSN: 2058-3834</identifier><identifier>DOI: 10.1088/1674-1056/20/9/093101</identifier><language>eng</language><publisher>IOP Publishing</publisher><subject>Adiabatic flow ; Elastic anisotropy ; Mathematical analysis ; Mathematical models ; Metal matrix composites ; Phases ; Plane waves ; Stability ; 体积弹性模量 ; 压力范围 ; 广义梯度 ; 弹性张量 ; 机械稳定性 ; 热力学性质 ; 物理性质 ; 赝势平面波方法</subject><ispartof>Chinese physics B, 2011-09, Vol.20 (9), p.163-170</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/85823A/85823A.jpg</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1088/1674-1056/20/9/093101/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>314,776,780,27901,27902,53885</link.rule.ids></links><search><creatorcontrib>李晓凤 翟红村 付宏志 刘中利 姬广富</creatorcontrib><title>Physical properties of hexagonal WN2 under pressure</title><title>Chinese physics B</title><addtitle>Chinese Physics</addtitle><description>A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approx- imation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained.</description><subject>Adiabatic flow</subject><subject>Elastic anisotropy</subject><subject>Mathematical analysis</subject><subject>Mathematical models</subject><subject>Metal matrix composites</subject><subject>Phases</subject><subject>Plane waves</subject><subject>Stability</subject><subject>体积弹性模量</subject><subject>压力范围</subject><subject>广义梯度</subject><subject>弹性张量</subject><subject>机械稳定性</subject><subject>热力学性质</subject><subject>物理性质</subject><subject>赝势平面波方法</subject><issn>1674-1056</issn><issn>2058-3834</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNptkM1Lw0AQxRdRsFb_BCHePBgzu7PZj6MUv6CoB8Xjst1s2kiapNkG7H_vlkhPPQ28-b1h3iPkmsI9BaUyKiRPKeQiY5DpDDRSoCdkwiBXKSrkp2RyYM7JRQg_AIICwwnBj9UuVM7WSde3ne-3lQ9JWyYr_2uXbRP17zeWDE3h-0j4EIbeX5Kz0tbBX_3PKfl6evycvaTz9-fX2cM8dUyzbSq05g4dpRYKVIwrrZUQJQNgC13kuVLSMsu95-hsIZ3GuJZMFQqtL-kCp-R2vBtf2ww-bM26Cs7XtW18OwQTM1GkUsaIUwIjWrWd6fpqbfudoWD2_ew5bvbZDQOjzdhPtNwdsRxDTVeUEb8Zcbdqm-WmapYHE2qKIIXEP35jbwk</recordid><startdate>20110901</startdate><enddate>20110901</enddate><creator>李晓凤 翟红村 付宏志 刘中利 姬广富</creator><general>IOP Publishing</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20110901</creationdate><title>Physical properties of hexagonal WN2 under pressure</title><author>李晓凤 翟红村 付宏志 刘中利 姬广富</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c292t-6994c3c11a0d3824899866f2002b9d55887a2a4ee43cad7c93866728d83aef1b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Adiabatic flow</topic><topic>Elastic anisotropy</topic><topic>Mathematical analysis</topic><topic>Mathematical models</topic><topic>Metal matrix composites</topic><topic>Phases</topic><topic>Plane waves</topic><topic>Stability</topic><topic>体积弹性模量</topic><topic>压力范围</topic><topic>广义梯度</topic><topic>弹性张量</topic><topic>机械稳定性</topic><topic>热力学性质</topic><topic>物理性质</topic><topic>赝势平面波方法</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>李晓凤 翟红村 付宏志 刘中利 姬广富</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库- 镜像站点</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Chinese physics B</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>李晓凤 翟红村 付宏志 刘中利 姬广富</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Physical properties of hexagonal WN2 under pressure</atitle><jtitle>Chinese physics B</jtitle><addtitle>Chinese Physics</addtitle><date>2011-09-01</date><risdate>2011</risdate><volume>20</volume><issue>9</issue><spage>163</spage><epage>170</epage><pages>163-170</pages><issn>1674-1056</issn><eissn>2058-3834</eissn><abstract>A first-principles study on the mechanical stability, elastic and thermodynamic properties of WN2 with P63/mmc and P-6m2 phases are reported using the pseudo potential plane wave method within the generalized gradient approx- imation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible WN2 are determined in the wide pressure range. By the elastic stability criteria, it is predicted that P63/mmc and P-6m2 phases in WN2 are not stable above 175.1 GPa and 170.1 GPa, respectively. Finally, by using the quasiharmonic Debye model, the isothermal and adiabatic bulk modulus, and the heat capacity of WN2 are also successfully obtained.</abstract><pub>IOP Publishing</pub><doi>10.1088/1674-1056/20/9/093101</doi><tpages>8</tpages></addata></record> |
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| ispartof | Chinese physics B, 2011-09, Vol.20 (9), p.163-170 |
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| source | IOP Publishing Journals |
| subjects | Adiabatic flow Elastic anisotropy Mathematical analysis Mathematical models Metal matrix composites Phases Plane waves Stability 体积弹性模量 压力范围 广义梯度 弹性张量 机械稳定性 热力学性质 物理性质 赝势平面波方法 |
| title | Physical properties of hexagonal WN2 under pressure |
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