Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental Investigation
Through the first-principle calculations based on density functional theory and experimental investigation, the structural stability elastic properties and mechanical properties of Ti<sub>2</sub>Cu and Ti<sub>18</sub>Cu<sub>5</sub>Nb<sub>1</sub> interm...
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MDPI AG
2020-04-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/10/4/547 |
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| author | Jialin Cheng Yeling Yun Jingjing Wang Jiaxin Rui Shun Wang Yulei Du |
| author_facet | Jialin Cheng Yeling Yun Jingjing Wang Jiaxin Rui Shun Wang Yulei Du |
| author_sort | Jialin Cheng |
| collection | DOAJ |
| description | Through the first-principle calculations based on density functional theory and experimental investigation, the structural stability elastic properties and mechanical properties of Ti<sub>2</sub>Cu and Ti<sub>18</sub>Cu<sub>5</sub>Nb<sub>1</sub> intermetallics were studied. The first-principle calculations showed that the ratio of bulk modulus to shear modulus (<i>B</i>/<i>G</i>) and Poisson’s ratio (<i>ν</i>) of Ti<sub>2</sub>Cu and Ti<sub>18</sub>Cu<sub>5</sub>Nb<sub>1</sub> intermetallics were 2.03, 0.288, and 2.22, 0.304, respectively, indicating that the two intermetallics were ductile. This was confirmed by the compression tests, which showed that the plastic strain of both intermetallics was beyond 25%. In addition, the yield strength increased from the 416 to 710 MPa with the addition of Nb. The increase in strength is the result of three factors, namely covalent bond tendency, fine grain strengthening, and solid solution strengthening. This finding gives clues to design novel intermetallics with excellent mechanical properties by first-principle calculations and alloying. |
| first_indexed | 2024-03-10T20:16:39Z |
| format | Article |
| id | doaj.art-b674fb5f6c7f4d5fa0b20e539603a8c9 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T20:16:39Z |
| publishDate | 2020-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-b674fb5f6c7f4d5fa0b20e539603a8c92023-11-19T22:32:55ZengMDPI AGMetals2075-47012020-04-0110454710.3390/met10040547Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental InvestigationJialin Cheng0Yeling Yun1Jingjing Wang2Jiaxin Rui3Shun Wang4Yulei Du5School of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing 211167, ChinaSchool of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing 211167, ChinaSchool of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing 211167, ChinaSchool of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing 211167, ChinaSchool of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, ChinaSchool of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaThrough the first-principle calculations based on density functional theory and experimental investigation, the structural stability elastic properties and mechanical properties of Ti<sub>2</sub>Cu and Ti<sub>18</sub>Cu<sub>5</sub>Nb<sub>1</sub> intermetallics were studied. The first-principle calculations showed that the ratio of bulk modulus to shear modulus (<i>B</i>/<i>G</i>) and Poisson’s ratio (<i>ν</i>) of Ti<sub>2</sub>Cu and Ti<sub>18</sub>Cu<sub>5</sub>Nb<sub>1</sub> intermetallics were 2.03, 0.288, and 2.22, 0.304, respectively, indicating that the two intermetallics were ductile. This was confirmed by the compression tests, which showed that the plastic strain of both intermetallics was beyond 25%. In addition, the yield strength increased from the 416 to 710 MPa with the addition of Nb. The increase in strength is the result of three factors, namely covalent bond tendency, fine grain strengthening, and solid solution strengthening. This finding gives clues to design novel intermetallics with excellent mechanical properties by first-principle calculations and alloying.https://www.mdpi.com/2075-4701/10/4/547intermetallic alloys and compoundsmicrostructuredeformation and fracturesimulation and modeling |
| spellingShingle | Jialin Cheng Yeling Yun Jingjing Wang Jiaxin Rui Shun Wang Yulei Du Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental Investigation Metals intermetallic alloys and compounds microstructure deformation and fracture simulation and modeling |
| title | Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental Investigation |
| title_full | Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental Investigation |
| title_fullStr | Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental Investigation |
| title_full_unstemmed | Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental Investigation |
| title_short | Effect of Nb on the Microstructure and Mechanical Properties of Ti<sub>2</sub>Cu Intermetallic through the First-Principle Calculations and Experimental Investigation |
| title_sort | effect of nb on the microstructure and mechanical properties of ti sub 2 sub cu intermetallic through the first principle calculations and experimental investigation |
| topic | intermetallic alloys and compounds microstructure deformation and fracture simulation and modeling |
| url | https://www.mdpi.com/2075-4701/10/4/547 |
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