Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations
Interstitial atoms have a significant influence on the structural, thermal and electronic properties and processes in refractory metals and their alloys. In the present study, the effect of oxygen impurity on the structure of pure V, Mo and W has been studied using Density Functional Theory (DFT) ca...
Gespeichert in:
| Veröffentlicht in: | The European physical journal. B, Condensed matter physics Condensed matter physics, 2021-05, Vol.94 (5), Article 114 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 5 |
| container_start_page | |
| container_title | The European physical journal. B, Condensed matter physics |
| container_volume | 94 |
| creator | Ghosh, Sutapa Ghosh, Chanchal |
| description | Interstitial atoms have a significant influence on the structural, thermal and electronic properties and processes in refractory metals and their alloys. In the present study, the effect of oxygen impurity on the structure of pure V, Mo and W has been studied using Density Functional Theory (DFT) calculations. Single oxygen atom has been incorporated at the tetrahedral and octahedral sites to study the structural stability. In case of V and Mo, octahedral sites are energetically favorable, whereas for W, it is the tetrahedral site; this can be explained from the calculated values of formation energies for different V-O, Mo-O and W-O systems. A
bcc
to
bct
transition has been reported in all the systems with the introduction of interstitial oxygen atoms.
Graphic abstract |
| doi_str_mv | 10.1140/epjb/s10051-021-00110-1 |
| format | Article |
| fullrecord | <record><control><sourceid>gale_proqu</sourceid><recordid>TN_cdi_proquest_journals_2533363823</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><galeid>A666293760</galeid><sourcerecordid>A666293760</sourcerecordid><originalsourceid>FETCH-LOGICAL-c373t-ee4d22bb8a2c0f9d3213ef365bfda176bdf2a2eede319777ff45390aec1cbce3</originalsourceid><addsrcrecordid>eNqFkV1LwzAUhoMoOKe_wYA3CuuWjy7dLoduKky8GXoZ0vRkZHTNTFKw_97Mil5KCDmE50ly8iJ0TcmY0pxM4LArJ4ESMqUZYWkSSklGT9CA5jzPBOHi9Ldms3N0EcKOJErQfIDqpTGgI3YGu89uCw22TQQfoo1W1QG7BofoWx1br-pUqtLWNnaJwh6MVzo63-E9xCN8-zbCL26E3--w8W6PH1YbrFWt21pF65pwic5M4uDqZx2izWq5uX_K1q-Pz_eLdaZ5wWMGkFeMleVMMU3MvOKMcjBcTEtTKVqIsjJMMYAKOJ0XRWFMPuVzokBTXWrgQ3TTH3vw7qOFEOXOtb5JN0o25ZwLPmM8UeOe2qoapG2Mi6mdNCrYW-0aMDbtL4QQbM6L9I1DVPSC9i6E1L08eLtXvpOUyGMU8hiF7KOQKQr5HYWkyZz1ZkhGswX_96D_1C_y7pEC</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2533363823</pqid></control><display><type>article</type><title>Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations</title><source>SpringerLink Journals</source><creator>Ghosh, Sutapa ; Ghosh, Chanchal</creator><creatorcontrib>Ghosh, Sutapa ; Ghosh, Chanchal</creatorcontrib><description>Interstitial atoms have a significant influence on the structural, thermal and electronic properties and processes in refractory metals and their alloys. In the present study, the effect of oxygen impurity on the structure of pure V, Mo and W has been studied using Density Functional Theory (DFT) calculations. Single oxygen atom has been incorporated at the tetrahedral and octahedral sites to study the structural stability. In case of V and Mo, octahedral sites are energetically favorable, whereas for W, it is the tetrahedral site; this can be explained from the calculated values of formation energies for different V-O, Mo-O and W-O systems. A
bcc
to
bct
transition has been reported in all the systems with the introduction of interstitial oxygen atoms.
Graphic abstract</description><identifier>ISSN: 1434-6028</identifier><identifier>EISSN: 1434-6036</identifier><identifier>DOI: 10.1140/epjb/s10051-021-00110-1</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Alloys ; Complex Systems ; Condensed Matter Physics ; Degassing of metals ; Density functional theory ; Density functionals ; Fluid- and Aerodynamics ; Free energy ; Heat of formation ; Interstitials ; Mathematical analysis ; Metals ; Oxygen atoms ; Physics ; Physics and Astronomy ; Refractory metals ; Regular Article - Computational Methods ; Solid State Physics ; Specific gravity ; Structural stability</subject><ispartof>The European physical journal. B, Condensed matter physics, 2021-05, Vol.94 (5), Article 114</ispartof><rights>The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021</rights><rights>COPYRIGHT 2021 Springer</rights><rights>The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c373t-ee4d22bb8a2c0f9d3213ef365bfda176bdf2a2eede319777ff45390aec1cbce3</citedby><cites>FETCH-LOGICAL-c373t-ee4d22bb8a2c0f9d3213ef365bfda176bdf2a2eede319777ff45390aec1cbce3</cites><orcidid>0000-0003-4859-7697</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1140/epjb/s10051-021-00110-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1140/epjb/s10051-021-00110-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Ghosh, Sutapa</creatorcontrib><creatorcontrib>Ghosh, Chanchal</creatorcontrib><title>Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations</title><title>The European physical journal. B, Condensed matter physics</title><addtitle>Eur. Phys. J. B</addtitle><description>Interstitial atoms have a significant influence on the structural, thermal and electronic properties and processes in refractory metals and their alloys. In the present study, the effect of oxygen impurity on the structure of pure V, Mo and W has been studied using Density Functional Theory (DFT) calculations. Single oxygen atom has been incorporated at the tetrahedral and octahedral sites to study the structural stability. In case of V and Mo, octahedral sites are energetically favorable, whereas for W, it is the tetrahedral site; this can be explained from the calculated values of formation energies for different V-O, Mo-O and W-O systems. A
bcc
to
bct
transition has been reported in all the systems with the introduction of interstitial oxygen atoms.
Graphic abstract</description><subject>Alloys</subject><subject>Complex Systems</subject><subject>Condensed Matter Physics</subject><subject>Degassing of metals</subject><subject>Density functional theory</subject><subject>Density functionals</subject><subject>Fluid- and Aerodynamics</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>Interstitials</subject><subject>Mathematical analysis</subject><subject>Metals</subject><subject>Oxygen atoms</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Refractory metals</subject><subject>Regular Article - Computational Methods</subject><subject>Solid State Physics</subject><subject>Specific gravity</subject><subject>Structural stability</subject><issn>1434-6028</issn><issn>1434-6036</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqFkV1LwzAUhoMoOKe_wYA3CuuWjy7dLoduKky8GXoZ0vRkZHTNTFKw_97Mil5KCDmE50ly8iJ0TcmY0pxM4LArJ4ESMqUZYWkSSklGT9CA5jzPBOHi9Ldms3N0EcKOJErQfIDqpTGgI3YGu89uCw22TQQfoo1W1QG7BofoWx1br-pUqtLWNnaJwh6MVzo63-E9xCN8-zbCL26E3--w8W6PH1YbrFWt21pF65pwic5M4uDqZx2izWq5uX_K1q-Pz_eLdaZ5wWMGkFeMleVMMU3MvOKMcjBcTEtTKVqIsjJMMYAKOJ0XRWFMPuVzokBTXWrgQ3TTH3vw7qOFEOXOtb5JN0o25ZwLPmM8UeOe2qoapG2Mi6mdNCrYW-0aMDbtL4QQbM6L9I1DVPSC9i6E1L08eLtXvpOUyGMU8hiF7KOQKQr5HYWkyZz1ZkhGswX_96D_1C_y7pEC</recordid><startdate>20210501</startdate><enddate>20210501</enddate><creator>Ghosh, Sutapa</creator><creator>Ghosh, Chanchal</creator><general>Springer Berlin Heidelberg</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0003-4859-7697</orcidid></search><sort><creationdate>20210501</creationdate><title>Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations</title><author>Ghosh, Sutapa ; Ghosh, Chanchal</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c373t-ee4d22bb8a2c0f9d3213ef365bfda176bdf2a2eede319777ff45390aec1cbce3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Alloys</topic><topic>Complex Systems</topic><topic>Condensed Matter Physics</topic><topic>Degassing of metals</topic><topic>Density functional theory</topic><topic>Density functionals</topic><topic>Fluid- and Aerodynamics</topic><topic>Free energy</topic><topic>Heat of formation</topic><topic>Interstitials</topic><topic>Mathematical analysis</topic><topic>Metals</topic><topic>Oxygen atoms</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Refractory metals</topic><topic>Regular Article - Computational Methods</topic><topic>Solid State Physics</topic><topic>Specific gravity</topic><topic>Structural stability</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ghosh, Sutapa</creatorcontrib><creatorcontrib>Ghosh, Chanchal</creatorcontrib><collection>CrossRef</collection><jtitle>The European physical journal. B, Condensed matter physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ghosh, Sutapa</au><au>Ghosh, Chanchal</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations</atitle><jtitle>The European physical journal. B, Condensed matter physics</jtitle><stitle>Eur. Phys. J. B</stitle><date>2021-05-01</date><risdate>2021</risdate><volume>94</volume><issue>5</issue><artnum>114</artnum><issn>1434-6028</issn><eissn>1434-6036</eissn><abstract>Interstitial atoms have a significant influence on the structural, thermal and electronic properties and processes in refractory metals and their alloys. In the present study, the effect of oxygen impurity on the structure of pure V, Mo and W has been studied using Density Functional Theory (DFT) calculations. Single oxygen atom has been incorporated at the tetrahedral and octahedral sites to study the structural stability. In case of V and Mo, octahedral sites are energetically favorable, whereas for W, it is the tetrahedral site; this can be explained from the calculated values of formation energies for different V-O, Mo-O and W-O systems. A
bcc
to
bct
transition has been reported in all the systems with the introduction of interstitial oxygen atoms.
Graphic abstract</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1140/epjb/s10051-021-00110-1</doi><orcidid>https://orcid.org/0000-0003-4859-7697</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1434-6028 |
| ispartof | The European physical journal. B, Condensed matter physics, 2021-05, Vol.94 (5), Article 114 |
| issn | 1434-6028 1434-6036 |
| language | eng |
| recordid | cdi_proquest_journals_2533363823 |
| source | SpringerLink Journals |
| subjects | Alloys Complex Systems Condensed Matter Physics Degassing of metals Density functional theory Density functionals Fluid- and Aerodynamics Free energy Heat of formation Interstitials Mathematical analysis Metals Oxygen atoms Physics Physics and Astronomy Refractory metals Regular Article - Computational Methods Solid State Physics Specific gravity Structural stability |
| title | Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-08T03%3A38%3A41IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-gale_proqu&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Effect%20of%20oxygen%20interstitials%20on%20structural%20stability%20in%20refractory%20metals%20(V,%20Mo,%20W)%20from%20DFT%20calculations&rft.jtitle=The%20European%20physical%20journal.%20B,%20Condensed%20matter%20physics&rft.au=Ghosh,%20Sutapa&rft.date=2021-05-01&rft.volume=94&rft.issue=5&rft.artnum=114&rft.issn=1434-6028&rft.eissn=1434-6036&rft_id=info:doi/10.1140/epjb/s10051-021-00110-1&rft_dat=%3Cgale_proqu%3EA666293760%3C/gale_proqu%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2533363823&rft_id=info:pmid/&rft_galeid=A666293760&rfr_iscdi=true |