Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases
[Display omitted] •Structural stability, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 are studied using ab initio calculations.•The preferred site of Mg alloy is also determined.•Elastic constants, mechanical parameters and Debye temperature are calculated and discussed. First princip...
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| Veröffentlicht in: | Computational materials science 2015-01, Vol.96, p.348-353 |
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| creator | Sari, A. Merad, G. Si Abdelkader, H. |
| description | [Display omitted]
•Structural stability, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 are studied using ab initio calculations.•The preferred site of Mg alloy is also determined.•Elastic constants, mechanical parameters and Debye temperature are calculated and discussed.
First principles calculations have been carried out to investigate the structural stability, mechanical and the thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases. For pure TiCr2, results show that C15 (cubic) and C36 (hexagonal) phases are stable.
When Mg is incorporated in substitution of Ti or Cr, the obtained total energies and formation enthalpies indicate that its preferred site is the Ti one. Also, the elastic properties reveal that (Ti,Mg)Cr2 is harder, more brittle and much stiffer than TiCr2. |
| doi_str_mv | 10.1016/j.commatsci.2014.09.040 |
| format | Article |
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•Structural stability, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 are studied using ab initio calculations.•The preferred site of Mg alloy is also determined.•Elastic constants, mechanical parameters and Debye temperature are calculated and discussed.
First principles calculations have been carried out to investigate the structural stability, mechanical and the thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases. For pure TiCr2, results show that C15 (cubic) and C36 (hexagonal) phases are stable.
When Mg is incorporated in substitution of Ti or Cr, the obtained total energies and formation enthalpies indicate that its preferred site is the Ti one. Also, the elastic properties reveal that (Ti,Mg)Cr2 is harder, more brittle and much stiffer than TiCr2.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2014.09.040</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Ab initio calculations ; Elastic constants ; Elastic properties ; Energy of formation ; Laves phase ; Laves phases ; Mathematical analysis ; Mg-alloys ; Phases ; Structural stability ; Thermal properties ; Titanium</subject><ispartof>Computational materials science, 2015-01, Vol.96, p.348-353</ispartof><rights>2014 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c263t-52d443a55be5e86099ba0d50ee370b4ba9d4f5ec56aba078e3fd4d348e7b553f3</citedby><cites>FETCH-LOGICAL-c263t-52d443a55be5e86099ba0d50ee370b4ba9d4f5ec56aba078e3fd4d348e7b553f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.commatsci.2014.09.040$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Sari, A.</creatorcontrib><creatorcontrib>Merad, G.</creatorcontrib><creatorcontrib>Si Abdelkader, H.</creatorcontrib><title>Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases</title><title>Computational materials science</title><description>[Display omitted]
•Structural stability, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 are studied using ab initio calculations.•The preferred site of Mg alloy is also determined.•Elastic constants, mechanical parameters and Debye temperature are calculated and discussed.
First principles calculations have been carried out to investigate the structural stability, mechanical and the thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases. For pure TiCr2, results show that C15 (cubic) and C36 (hexagonal) phases are stable.
When Mg is incorporated in substitution of Ti or Cr, the obtained total energies and formation enthalpies indicate that its preferred site is the Ti one. Also, the elastic properties reveal that (Ti,Mg)Cr2 is harder, more brittle and much stiffer than TiCr2.</description><subject>Ab initio calculations</subject><subject>Elastic constants</subject><subject>Elastic properties</subject><subject>Energy of formation</subject><subject>Laves phase</subject><subject>Laves phases</subject><subject>Mathematical analysis</subject><subject>Mg-alloys</subject><subject>Phases</subject><subject>Structural stability</subject><subject>Thermal properties</subject><subject>Titanium</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNqFkEtPwzAQhC0EEuXxG_CxSE3YOLaTHKuKl1TEpZwtx9kUV3kU20Hi3-NSxJXTrjTfjHaHkJsM0gwyebdLzdj3OnhjUwYZT6FKgcMJmWVlUSVQQnZKZlCxIgEm5Dm58H4H0VmVbEaGZU3tYIMdqdGdmTod18HTsaU-uMmEyeluQbHTPlhD9dDQ8I6u1x3du3GPLlj8oTd25diPPt_Yxcv2dv6yXazcLaNr_RmR_bv26K_IWas7j9e_85K8PdxvVk_J-vXxebVcJ4bJPCSCNZznWogaBZYSqqrW0AhAzAuoea2rhrcCjZA6CkWJedvwJuclFrUQeZtfkvkxNx75MaEPqrfeYNfpAcfJq0xKAM6kZBEtjqhxo_cOW7V3ttfuS2WgDg2rnfprWB0aVlCp2HB0Lo9OjJ98WnQqEjgYbKxDE1Qz2n8zvgGmqoj-</recordid><startdate>20150101</startdate><enddate>20150101</enddate><creator>Sari, A.</creator><creator>Merad, G.</creator><creator>Si Abdelkader, H.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20150101</creationdate><title>Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases</title><author>Sari, A. ; Merad, G. ; Si Abdelkader, H.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c263t-52d443a55be5e86099ba0d50ee370b4ba9d4f5ec56aba078e3fd4d348e7b553f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Ab initio calculations</topic><topic>Elastic constants</topic><topic>Elastic properties</topic><topic>Energy of formation</topic><topic>Laves phase</topic><topic>Laves phases</topic><topic>Mathematical analysis</topic><topic>Mg-alloys</topic><topic>Phases</topic><topic>Structural stability</topic><topic>Thermal properties</topic><topic>Titanium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sari, A.</creatorcontrib><creatorcontrib>Merad, G.</creatorcontrib><creatorcontrib>Si Abdelkader, H.</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sari, A.</au><au>Merad, G.</au><au>Si Abdelkader, H.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases</atitle><jtitle>Computational materials science</jtitle><date>2015-01-01</date><risdate>2015</risdate><volume>96</volume><spage>348</spage><epage>353</epage><pages>348-353</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>[Display omitted]
•Structural stability, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 are studied using ab initio calculations.•The preferred site of Mg alloy is also determined.•Elastic constants, mechanical parameters and Debye temperature are calculated and discussed.
First principles calculations have been carried out to investigate the structural stability, mechanical and the thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases. For pure TiCr2, results show that C15 (cubic) and C36 (hexagonal) phases are stable.
When Mg is incorporated in substitution of Ti or Cr, the obtained total energies and formation enthalpies indicate that its preferred site is the Ti one. Also, the elastic properties reveal that (Ti,Mg)Cr2 is harder, more brittle and much stiffer than TiCr2.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2014.09.040</doi><tpages>6</tpages></addata></record> |
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| subjects | Ab initio calculations Elastic constants Elastic properties Energy of formation Laves phase Laves phases Mathematical analysis Mg-alloys Phases Structural stability Thermal properties Titanium |
| title | Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases |
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