Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations
<p>The first principles calculations were performed to study the sit preferences and effects on elastic properties with the Cambridge sequential total energy package (CASTEP) code for the Ni3Al system doped with the alloying element M (Ti, Nb). It was found that all the alloying elements were...
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| Format: | Article |
| Language: | English |
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Kaunas University of Technology
2017-11-01
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| Series: | Medžiagotyra |
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| Online Access: | http://matsc.ktu.lt/index.php/MatSc/article/view/17051 |
| _version_ | 1818048168896495616 |
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| author | Haiguang RUAN Fuxiang HUANG Zhaochao ZHANG Zhi Qian CHEN |
| author_facet | Haiguang RUAN Fuxiang HUANG Zhaochao ZHANG Zhi Qian CHEN |
| author_sort | Haiguang RUAN |
| collection | DOAJ |
| description | <p>The first principles calculations were performed to study the sit preferences and effects on elastic properties with the Cambridge sequential total energy package (CASTEP) code for the Ni3Al system doped with the alloying element M (Ti, Nb). It was found that all the alloying elements were preferred to replace the Al sites but Ni sites at 0 K. element M (Ti, Nb) would increase the bulk, shear and Young’s modulus in Ni3Al poly-crystalline alloy, and decrease the bulk/shear modulus ratios (B/G), while all of which were larger than 1.75, indicating that Ni3Al, Ni24Al7Nb and Ni24Al7Ti poly-crystalline alloys were ductility materials. Through analyzing the electronic Structure of the calculated Ni3Al alloys, we found that the covalent bonds between alloying atom M (Ti, Nb) and their neighbor atoms Ni were considered to be the mainly strengthening mechanism of alloying elements M in Ni3Al alloys.</p><p>DOI: <a href="http://dx.doi.org/10.5755/j01.ms.23.4.17051">http://dx.doi.org/10.5755/j01.ms.23.4.17051</a></p> |
| first_indexed | 2024-12-10T10:17:24Z |
| format | Article |
| id | doaj.art-903ffa61c34e4334ab581ab483624c16 |
| institution | Directory Open Access Journal |
| issn | 1392-1320 2029-7289 |
| language | English |
| last_indexed | 2024-12-10T10:17:24Z |
| publishDate | 2017-11-01 |
| publisher | Kaunas University of Technology |
| record_format | Article |
| series | Medžiagotyra |
| spelling | doaj.art-903ffa61c34e4334ab581ab483624c162022-12-22T01:52:58ZengKaunas University of TechnologyMedžiagotyra1392-13202029-72892017-11-0123430731210.5755/j01.ms.23.4.170518724Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles CalculationsHaiguang RUAN0Fuxiang HUANG1Zhaochao ZHANG2Zhi Qian CHEN3College of Materials Science and Engineering, Chongqing University of Technology, Chongqing, 400054College of Materials Science and Engineering, Chongqing University of Technology, Chongqing, 400054College of Materials Science and Engineering, Chongqing University of Technology, Chongqing, 400054Faculty of materials and Energy, Southwest University, Chongqing，400715<p>The first principles calculations were performed to study the sit preferences and effects on elastic properties with the Cambridge sequential total energy package (CASTEP) code for the Ni3Al system doped with the alloying element M (Ti, Nb). It was found that all the alloying elements were preferred to replace the Al sites but Ni sites at 0 K. element M (Ti, Nb) would increase the bulk, shear and Young’s modulus in Ni3Al poly-crystalline alloy, and decrease the bulk/shear modulus ratios (B/G), while all of which were larger than 1.75, indicating that Ni3Al, Ni24Al7Nb and Ni24Al7Ti poly-crystalline alloys were ductility materials. Through analyzing the electronic Structure of the calculated Ni3Al alloys, we found that the covalent bonds between alloying atom M (Ti, Nb) and their neighbor atoms Ni were considered to be the mainly strengthening mechanism of alloying elements M in Ni3Al alloys.</p><p>DOI: <a href="http://dx.doi.org/10.5755/j01.ms.23.4.17051">http://dx.doi.org/10.5755/j01.ms.23.4.17051</a></p>http://matsc.ktu.lt/index.php/MatSc/article/view/17051first principles calculationssit preferenceselastic propertieselectronic structure |
| spellingShingle | Haiguang RUAN Fuxiang HUANG Zhaochao ZHANG Zhi Qian CHEN Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations Medžiagotyra first principles calculations sit preferences elastic properties electronic structure |
| title | Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations |
| title_full | Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations |
| title_fullStr | Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations |
| title_full_unstemmed | Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations |
| title_short | Ti and Nb Addition to Ni3Al: Site Preferences and Alloying Efficiency from First Principles Calculations |
| title_sort | ti and nb addition to ni3al site preferences and alloying efficiency from first principles calculations |
| topic | first principles calculations sit preferences elastic properties electronic structure |
| url | http://matsc.ktu.lt/index.php/MatSc/article/view/17051 |
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