Elastic metastability, lattice compressibility and thermodynamic properties of (Cr0.5V0.5)2GeC from first-principles
► The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. ► The calculated c axis is always stiffer than the a axis, completely evidenced by the axial bulk modulus. ► The structural metastability within 300–600GPa has been ob...
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| Veröffentlicht in: | Journal of alloys and compounds 2013-02, Vol.551, p.435-439 |
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| creator | Ze-jin, Yang Jin, Li Rong-feng, Linghu Xin-lu, Cheng Xiang-dong, Yang |
| description | ► The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. ► The calculated c axis is always stiffer than the a axis, completely evidenced by the axial bulk modulus. ► The structural metastability within 300–600GPa has been observed resulting from (C11–C12) other than C44. ► The shear components (GV, GR, GH) investigations predicted that GR behaves more similarities with that of (C11–C12). ► The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.
The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. Our calculated c axis is always stiffer than a axis between 0 and 800GPa, completely consistent with the sequence of the axial bulk moduli. The structural metastability between 300 and 600GPa has been observed from the elastic softening (C11–C12) but not from C44. Of the three shear components (GV, GR, GH) investigations at higher pressure, only GR estimation behaves more similarities with (C11–C12), and no any shear component even GV has presented certain similarities with C44. The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied. |
| doi_str_mv | 10.1016/j.jallcom.2012.10.130 |
| format | Article |
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The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. Our calculated c axis is always stiffer than a axis between 0 and 800GPa, completely consistent with the sequence of the axial bulk moduli. The structural metastability between 300 and 600GPa has been observed from the elastic softening (C11–C12) but not from C44. Of the three shear components (GV, GR, GH) investigations at higher pressure, only GR estimation behaves more similarities with (C11–C12), and no any shear component even GV has presented certain similarities with C44. The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.</description><identifier>ISSN: 0925-8388</identifier><identifier>EISSN: 1873-4669</identifier><identifier>DOI: 10.1016/j.jallcom.2012.10.130</identifier><language>eng</language><publisher>Kidlington: Elsevier B.V</publisher><subject>(Cr0.5V0.5)2GeC ; Analogies ; Bonding ; Compressibility ; Condensed matter: structure, mechanical and thermal properties ; Elastic constants ; Elasticity ; Elasticity, elastic constants ; Exact sciences and technology ; Mathematical analysis ; Mechanical and acoustical properties of condensed matter ; Mechanical properties of solids ; Metastability ; Physics ; Shear ; Thermal properties of condensed matter ; Thermal properties of crystalline solids ; Thermodynamic properties ; Thermodynamic property</subject><ispartof>Journal of alloys and compounds, 2013-02, Vol.551, p.435-439</ispartof><rights>2012 Elsevier B.V.</rights><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c287t-47a6cf9606df82c6857995dadc1c3289818e678820511943ca7318f41afabd503</citedby><cites>FETCH-LOGICAL-c287t-47a6cf9606df82c6857995dadc1c3289818e678820511943ca7318f41afabd503</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jallcom.2012.10.130$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,778,782,3539,27911,27912,45982</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27113405$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Ze-jin, Yang</creatorcontrib><creatorcontrib>Jin, Li</creatorcontrib><creatorcontrib>Rong-feng, Linghu</creatorcontrib><creatorcontrib>Xin-lu, Cheng</creatorcontrib><creatorcontrib>Xiang-dong, Yang</creatorcontrib><title>Elastic metastability, lattice compressibility and thermodynamic properties of (Cr0.5V0.5)2GeC from first-principles</title><title>Journal of alloys and compounds</title><description>► The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. ► The calculated c axis is always stiffer than the a axis, completely evidenced by the axial bulk modulus. ► The structural metastability within 300–600GPa has been observed resulting from (C11–C12) other than C44. ► The shear components (GV, GR, GH) investigations predicted that GR behaves more similarities with that of (C11–C12). ► The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.
The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. Our calculated c axis is always stiffer than a axis between 0 and 800GPa, completely consistent with the sequence of the axial bulk moduli. The structural metastability between 300 and 600GPa has been observed from the elastic softening (C11–C12) but not from C44. Of the three shear components (GV, GR, GH) investigations at higher pressure, only GR estimation behaves more similarities with (C11–C12), and no any shear component even GV has presented certain similarities with C44. The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.</description><subject>(Cr0.5V0.5)2GeC</subject><subject>Analogies</subject><subject>Bonding</subject><subject>Compressibility</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Elastic constants</subject><subject>Elasticity</subject><subject>Elasticity, elastic constants</subject><subject>Exact sciences and technology</subject><subject>Mathematical analysis</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Mechanical properties of solids</subject><subject>Metastability</subject><subject>Physics</subject><subject>Shear</subject><subject>Thermal properties of condensed matter</subject><subject>Thermal properties of crystalline solids</subject><subject>Thermodynamic properties</subject><subject>Thermodynamic property</subject><issn>0925-8388</issn><issn>1873-4669</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNqFUE1rHDEMNaWFbtP-hIIvgRQ6U3_MeOxTCMs2KQR6aXs1jkcmXjwfsZzA_vt6u0uuPQiJpyc96RHymbOWM66-7du9S8kvUysYF-0RluwN2XA9yKZTyrwlG2ZE32ip9XvyAXHPGONG8g0pu-SwRE8nKLVwDzHFcvhKkysVBVq3rhkQ46lB3TzS8gh5WsbD7KY6uOZlhVwiIF0Cvdpm1vZ_anwRt7ClIS8TDTFjadYcZx_XBPiRvAsuIXw65wvy-_vu1_auuf95-2N7c994oYfSdINTPhjF1Bi08Er3gzH96EbPvRTaaK5BDVoL1nNuOundILkOHXfBPYw9kxfk6rS33vj0DFjsFNFDSm6G5Rktl53pBsWEqdT-RPV5QcwQbD13cvlgObNHl-3enl22R5f_wfIocXmWcOhdCtnVH_F1WAy8irC-8q5PPKj_vkTIFn2E2cMYM_hixyX-R-kvAy2VrA</recordid><startdate>20130225</startdate><enddate>20130225</enddate><creator>Ze-jin, Yang</creator><creator>Jin, Li</creator><creator>Rong-feng, Linghu</creator><creator>Xin-lu, Cheng</creator><creator>Xiang-dong, Yang</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20130225</creationdate><title>Elastic metastability, lattice compressibility and thermodynamic properties of (Cr0.5V0.5)2GeC from first-principles</title><author>Ze-jin, Yang ; Jin, Li ; Rong-feng, Linghu ; Xin-lu, Cheng ; Xiang-dong, Yang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c287t-47a6cf9606df82c6857995dadc1c3289818e678820511943ca7318f41afabd503</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>(Cr0.5V0.5)2GeC</topic><topic>Analogies</topic><topic>Bonding</topic><topic>Compressibility</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Elastic constants</topic><topic>Elasticity</topic><topic>Elasticity, elastic constants</topic><topic>Exact sciences and technology</topic><topic>Mathematical analysis</topic><topic>Mechanical and acoustical properties of condensed matter</topic><topic>Mechanical properties of solids</topic><topic>Metastability</topic><topic>Physics</topic><topic>Shear</topic><topic>Thermal properties of condensed matter</topic><topic>Thermal properties of crystalline solids</topic><topic>Thermodynamic properties</topic><topic>Thermodynamic property</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ze-jin, Yang</creatorcontrib><creatorcontrib>Jin, Li</creatorcontrib><creatorcontrib>Rong-feng, Linghu</creatorcontrib><creatorcontrib>Xin-lu, Cheng</creatorcontrib><creatorcontrib>Xiang-dong, Yang</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of alloys and compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ze-jin, Yang</au><au>Jin, Li</au><au>Rong-feng, Linghu</au><au>Xin-lu, Cheng</au><au>Xiang-dong, Yang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Elastic metastability, lattice compressibility and thermodynamic properties of (Cr0.5V0.5)2GeC from first-principles</atitle><jtitle>Journal of alloys and compounds</jtitle><date>2013-02-25</date><risdate>2013</risdate><volume>551</volume><spage>435</spage><epage>439</epage><pages>435-439</pages><issn>0925-8388</issn><eissn>1873-4669</eissn><abstract>► The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. ► The calculated c axis is always stiffer than the a axis, completely evidenced by the axial bulk modulus. ► The structural metastability within 300–600GPa has been observed resulting from (C11–C12) other than C44. ► The shear components (GV, GR, GH) investigations predicted that GR behaves more similarities with that of (C11–C12). ► The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.
The elastic and thermodynamic properties of (Cr0.5V0.5)2GeC under high pressure and temperature are predicted by first-principles. Our calculated c axis is always stiffer than a axis between 0 and 800GPa, completely consistent with the sequence of the axial bulk moduli. The structural metastability between 300 and 600GPa has been observed from the elastic softening (C11–C12) but not from C44. Of the three shear components (GV, GR, GH) investigations at higher pressure, only GR estimation behaves more similarities with (C11–C12), and no any shear component even GV has presented certain similarities with C44. The effects of the pressure and temperature on the bonding nature and thermodynamic properties are also studied.</abstract><cop>Kidlington</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jallcom.2012.10.130</doi><tpages>5</tpages></addata></record> |
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| subjects | (Cr0.5V0.5)2GeC Analogies Bonding Compressibility Condensed matter: structure, mechanical and thermal properties Elastic constants Elasticity Elasticity, elastic constants Exact sciences and technology Mathematical analysis Mechanical and acoustical properties of condensed matter Mechanical properties of solids Metastability Physics Shear Thermal properties of condensed matter Thermal properties of crystalline solids Thermodynamic properties Thermodynamic property |
| title | Elastic metastability, lattice compressibility and thermodynamic properties of (Cr0.5V0.5)2GeC from first-principles |
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