Analysis of structural properties of refractory compounds at high temperature and pressure using a potential model
In this paper we focused on the structural and elastic properties of four transition metal mononitrides (TMNs) (M=Ti, Nb, Hf and Zr) by using realistic three body interaction potential (RTBIP) model, including the role of temperature. These TMN compounds have been found to undergo NaCl (B1) to CsCl...
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| Veröffentlicht in: | The Journal of physics and chemistry of solids 2014-01, Vol.75 (1), p.52-59 |
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| container_title | The Journal of physics and chemistry of solids |
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| creator | Thakre, Vasudev Singh, Sadhna |
| description | In this paper we focused on the structural and elastic properties of four transition metal mononitrides (TMNs) (M=Ti, Nb, Hf and Zr) by using realistic three body interaction potential (RTBIP) model, including the role of temperature. These TMN compounds have been found to undergo NaCl (B1) to CsCl (B2) phase transition, at a pressure quite high as compared to other binary systems. We successfully obtained the phase transition pressures and volume changes at different temperatures. In addition, elastic constants of TMNs at different temperatures are discussed. The present theoretical results have been compared with the available experimental data and predictions of LDA theory.
•We have investigated the high-pressure structural transition of TMNs.•A modified model (RTBIP) (including the temperature effect) has been developed.•Phase transition pressures are associated with a sudden collapse in volume.•Our model is able to explain Cauchy violations.•We have extended our study to elastic and mechanical properties of these compounds. |
| doi_str_mv | 10.1016/j.jpcs.2013.08.008 |
| format | Article |
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•We have investigated the high-pressure structural transition of TMNs.•A modified model (RTBIP) (including the temperature effect) has been developed.•Phase transition pressures are associated with a sudden collapse in volume.•Our model is able to explain Cauchy violations.•We have extended our study to elastic and mechanical properties of these compounds.</description><identifier>ISSN: 0022-3697</identifier><identifier>EISSN: 1879-2553</identifier><identifier>DOI: 10.1016/j.jpcs.2013.08.008</identifier><language>eng</language><publisher>Elsevier Ltd</publisher><subject>Binary systems ; C. High pressure ; D. Crystal structure ; D. Elastic properties ; D. Phase transition ; D. Thermal expansion ; Elastic constants ; Hafnium ; Niobium ; Phase transformations ; Refractory compounds ; Transition metals</subject><ispartof>The Journal of physics and chemistry of solids, 2014-01, Vol.75 (1), p.52-59</ispartof><rights>2013 Elsevier Ltd</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c333t-4509b408f2bdbb40fdf0e561f9f88b431f87c06a258c441991f5afc04fd70063</citedby><cites>FETCH-LOGICAL-c333t-4509b408f2bdbb40fdf0e561f9f88b431f87c06a258c441991f5afc04fd70063</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S002236971300293X$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Thakre, Vasudev</creatorcontrib><creatorcontrib>Singh, Sadhna</creatorcontrib><title>Analysis of structural properties of refractory compounds at high temperature and pressure using a potential model</title><title>The Journal of physics and chemistry of solids</title><description>In this paper we focused on the structural and elastic properties of four transition metal mononitrides (TMNs) (M=Ti, Nb, Hf and Zr) by using realistic three body interaction potential (RTBIP) model, including the role of temperature. These TMN compounds have been found to undergo NaCl (B1) to CsCl (B2) phase transition, at a pressure quite high as compared to other binary systems. We successfully obtained the phase transition pressures and volume changes at different temperatures. In addition, elastic constants of TMNs at different temperatures are discussed. The present theoretical results have been compared with the available experimental data and predictions of LDA theory.
•We have investigated the high-pressure structural transition of TMNs.•A modified model (RTBIP) (including the temperature effect) has been developed.•Phase transition pressures are associated with a sudden collapse in volume.•Our model is able to explain Cauchy violations.•We have extended our study to elastic and mechanical properties of these compounds.</description><subject>Binary systems</subject><subject>C. High pressure</subject><subject>D. Crystal structure</subject><subject>D. Elastic properties</subject><subject>D. Phase transition</subject><subject>D. Thermal expansion</subject><subject>Elastic constants</subject><subject>Hafnium</subject><subject>Niobium</subject><subject>Phase transformations</subject><subject>Refractory compounds</subject><subject>Transition metals</subject><issn>0022-3697</issn><issn>1879-2553</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNp9kEFv1DAQhS1EJZaWP8DJRy4J49jJ2hKXqoKCVIlL75bXGbdeJXHwOEj773FYzpxmRvO-J73H2EcBrQAxfD6359VT24GQLegWQL9hB6GPpun6Xr5lB4Cua-Rgju_Ye6IzAPTCiAPL94ubLhSJp8Cp5M2XLbuJrzmtmEvEv4-MITtfUr5wn-Y1bctI3BX-Gl9eecG5Sl3lkLtlrCgS7cdGcXnhjq-p4FJidZ3TiNMduwluIvzwb96y529fnx--N08_H3883D81XkpZGtWDOSnQoTuNp7qEMQD2gwgmaH1SUgR99DC4rtdeKWGMCL0LHlQYjwCDvGWfrrY1yq8Nqdg5ksdpcgumjazohVTKGLVLu6vU50RUw9o1x9nlixVg937t2e792r1fC9rWfiv05QphzfA7YrbkIy4ex5jRFzum-D_8DyWZhs8</recordid><startdate>201401</startdate><enddate>201401</enddate><creator>Thakre, Vasudev</creator><creator>Singh, Sadhna</creator><general>Elsevier Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>201401</creationdate><title>Analysis of structural properties of refractory compounds at high temperature and pressure using a potential model</title><author>Thakre, Vasudev ; Singh, Sadhna</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c333t-4509b408f2bdbb40fdf0e561f9f88b431f87c06a258c441991f5afc04fd70063</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Binary systems</topic><topic>C. High pressure</topic><topic>D. Crystal structure</topic><topic>D. Elastic properties</topic><topic>D. Phase transition</topic><topic>D. Thermal expansion</topic><topic>Elastic constants</topic><topic>Hafnium</topic><topic>Niobium</topic><topic>Phase transformations</topic><topic>Refractory compounds</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Thakre, Vasudev</creatorcontrib><creatorcontrib>Singh, Sadhna</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The Journal of physics and chemistry of solids</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Thakre, Vasudev</au><au>Singh, Sadhna</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Analysis of structural properties of refractory compounds at high temperature and pressure using a potential model</atitle><jtitle>The Journal of physics and chemistry of solids</jtitle><date>2014-01</date><risdate>2014</risdate><volume>75</volume><issue>1</issue><spage>52</spage><epage>59</epage><pages>52-59</pages><issn>0022-3697</issn><eissn>1879-2553</eissn><abstract>In this paper we focused on the structural and elastic properties of four transition metal mononitrides (TMNs) (M=Ti, Nb, Hf and Zr) by using realistic three body interaction potential (RTBIP) model, including the role of temperature. These TMN compounds have been found to undergo NaCl (B1) to CsCl (B2) phase transition, at a pressure quite high as compared to other binary systems. We successfully obtained the phase transition pressures and volume changes at different temperatures. In addition, elastic constants of TMNs at different temperatures are discussed. The present theoretical results have been compared with the available experimental data and predictions of LDA theory.
•We have investigated the high-pressure structural transition of TMNs.•A modified model (RTBIP) (including the temperature effect) has been developed.•Phase transition pressures are associated with a sudden collapse in volume.•Our model is able to explain Cauchy violations.•We have extended our study to elastic and mechanical properties of these compounds.</abstract><pub>Elsevier Ltd</pub><doi>10.1016/j.jpcs.2013.08.008</doi><tpages>8</tpages></addata></record> |
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| subjects | Binary systems C. High pressure D. Crystal structure D. Elastic properties D. Phase transition D. Thermal expansion Elastic constants Hafnium Niobium Phase transformations Refractory compounds Transition metals |
| title | Analysis of structural properties of refractory compounds at high temperature and pressure using a potential model |
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