First-Principles Study of the Effect of Cr Content on Interstitial Oxygen Solution Behavior in Nb-Cr Alloys
The solution behavior of oxygen atom in Nb-Cr alloys was investigated by employing the density-functional theory. The solution behavior mainly depends on two factors, namely, the elastic and chemical interactions. We proposed a method to separate these two parts and applied it in Nb-Cr-O system to i...
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| Veröffentlicht in: | Materials science forum 2018-02, Vol.913, p.582-588 |
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| creator | Wu, Jie Feng Liu, Yong Chang Liu, Chen Xi Wang, Jin Li, Hui Jun Yu, Li Ming |
| description | The solution behavior of oxygen atom in Nb-Cr alloys was investigated by employing the density-functional theory. The solution behavior mainly depends on two factors, namely, the elastic and chemical interactions. We proposed a method to separate these two parts and applied it in Nb-Cr-O system to investigate the effect of alloying Cr concentration on the solution behavior of interstitial oxygen atoms. This method can be useful for understanding and predicting the solution behavior in ternary alloys which contain interstitial elements. |
| doi_str_mv | 10.4028/www.scientific.net/MSF.913.582 |
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The solution behavior mainly depends on two factors, namely, the elastic and chemical interactions. We proposed a method to separate these two parts and applied it in Nb-Cr-O system to investigate the effect of alloying Cr concentration on the solution behavior of interstitial oxygen atoms. This method can be useful for understanding and predicting the solution behavior in ternary alloys which contain interstitial elements.</description><identifier>ISSN: 0255-5476</identifier><identifier>ISSN: 1662-9752</identifier><identifier>EISSN: 1662-9752</identifier><identifier>DOI: 10.4028/www.scientific.net/MSF.913.582</identifier><language>eng</language><publisher>Pfaffikon: Trans Tech Publications Ltd</publisher><subject>Alloy systems ; Alloying effects ; Alloying elements ; Chromium base alloys ; Density functional theory ; First principles ; Organic chemistry ; Oxygen atoms ; Ternary alloys</subject><ispartof>Materials science forum, 2018-02, Vol.913, p.582-588</ispartof><rights>2018 Trans Tech Publications Ltd</rights><rights>Copyright Trans Tech Publications Ltd. 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The solution behavior mainly depends on two factors, namely, the elastic and chemical interactions. We proposed a method to separate these two parts and applied it in Nb-Cr-O system to investigate the effect of alloying Cr concentration on the solution behavior of interstitial oxygen atoms. This method can be useful for understanding and predicting the solution behavior in ternary alloys which contain interstitial elements.</description><subject>Alloy systems</subject><subject>Alloying effects</subject><subject>Alloying elements</subject><subject>Chromium base alloys</subject><subject>Density functional theory</subject><subject>First principles</subject><subject>Organic chemistry</subject><subject>Oxygen atoms</subject><subject>Ternary alloys</subject><issn>0255-5476</issn><issn>1662-9752</issn><issn>1662-9752</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNqNkEFLAzEQhYMoWKv_ISB4222S3exmL2ItrRaqFarnsJsmNnVNapK19t-bUqFXTzPDzHuP-QC4wSjNEWGD7XabeqGlCVppkRoZBk-LSVrhLKWMnIAeLgqSVCUlp6CHCKUJzcviHFx4v0YowwwXPfAx0c6H5MVpI_SmlR4uQrfcQatgWEk4VkqKsJ9GDo6sCTENWgOnsYs6HXTdwvnP7l0auLBtF3Rc3stV_a2tg9rA5yaJymHb2p2_BGeqbr28-qt98DYZv44ek9n8YToazhJBMCIJZTInjaIlZTXNC1YtKVaiRAg3SDLMaNkUlSiXtJJEUJzTBi-zUtWoylTORJn1wfXBd-PsVyd94GvbORMjOcFVRbIsi__3we3hSjjrvZOKb5z-rN2OY8T3gHkEzI-AeQTMI2AeAfMIOBrcHQyCq40PUqyOOf-0-AUjCoxl</recordid><startdate>20180201</startdate><enddate>20180201</enddate><creator>Wu, Jie Feng</creator><creator>Liu, Yong Chang</creator><creator>Liu, Chen Xi</creator><creator>Wang, Jin</creator><creator>Li, Hui Jun</creator><creator>Yu, Li Ming</creator><general>Trans Tech Publications Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7SR</scope><scope>7XB</scope><scope>88I</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>M2P</scope><scope>PDBOC</scope><scope>PHGZM</scope><scope>PHGZT</scope><scope>PKEHL</scope><scope>PQEST</scope><scope>PQGLB</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope></search><sort><creationdate>20180201</creationdate><title>First-Principles Study of the Effect of Cr Content on Interstitial Oxygen Solution Behavior in Nb-Cr Alloys</title><author>Wu, Jie Feng ; 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| source | Scientific.net Journals |
| subjects | Alloy systems Alloying effects Alloying elements Chromium base alloys Density functional theory First principles Organic chemistry Oxygen atoms Ternary alloys |
| title | First-Principles Study of the Effect of Cr Content on Interstitial Oxygen Solution Behavior in Nb-Cr Alloys |
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