The mechanical properties of TCP phase of rapidly cooled molybdenum
The rapidly-cooling of pure molybdenum (Mo) at 1010 Ks−1 and the uniaxial tensile of the solid at a strain rate of 2 × 10 s−1 were studied by molecular dynamics simulation; then the structure evolution was investigated in terms of pair distribution function and the largest standard cluster analysis....
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-11-01
|
| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423030132 |
| _version_ | 1797301479455850496 |
|---|---|
| author | Mingshao Fu Quan Zheng Anguo Bu Zean Tian Quan Xie |
| author_facet | Mingshao Fu Quan Zheng Anguo Bu Zean Tian Quan Xie |
| author_sort | Mingshao Fu |
| collection | DOAJ |
| description | The rapidly-cooling of pure molybdenum (Mo) at 1010 Ks−1 and the uniaxial tensile of the solid at a strain rate of 2 × 10 s−1 were studied by molecular dynamics simulation; then the structure evolution was investigated in terms of pair distribution function and the largest standard cluster analysis. It is found that Mo melt was cooled into a complex crystal with multiple characteristic lengths. Further analysis revealed that it is a mixture topological close packing (TCP) crystal composed of the dominated A15 phase (Mo-A15) and the less Z phase, with H phase as twin grain boundary. The Phonon spectrum, potential energy, and cohesion energy revealed that Mo-A15 is stable slightly inferior to Mo-bcc. Compared to the prevailing bcc Mo, Mo-A15 holds much higher Young’s modulus, ultimate tensile strength, and Yield strength, being a representative material for barrier layer with high hardness. |
| first_indexed | 2024-03-07T23:22:10Z |
| format | Article |
| id | doaj.art-bb78291c238a44a7be99ab567a6f4157 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-07T23:22:10Z |
| publishDate | 2023-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-bb78291c238a44a7be99ab567a6f41572024-02-21T05:28:37ZengElsevierJournal of Materials Research and Technology2238-78542023-11-012779467956The mechanical properties of TCP phase of rapidly cooled molybdenumMingshao Fu0Quan Zheng1Anguo Bu2Zean Tian3Quan Xie4Institute of Advanced Optoelectronic Materials and Technology of School of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, ChinaInstitute of Advanced Optoelectronic Materials and Technology of School of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, ChinaCollege of Computer Science and Electronic Engineering, Hunan University Changsha, 410082, ChinaCollege of Computer Science and Electronic Engineering, Hunan University Changsha, 410082, China; Institute of Advanced Optoelectronic Materials and Technology of School of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, China; Corresponding author. College of Computer Science and Electronic Engineering, Hunan University Changsha, 410082, China.Institute of Advanced Optoelectronic Materials and Technology of School of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, ChinaThe rapidly-cooling of pure molybdenum (Mo) at 1010 Ks−1 and the uniaxial tensile of the solid at a strain rate of 2 × 10 s−1 were studied by molecular dynamics simulation; then the structure evolution was investigated in terms of pair distribution function and the largest standard cluster analysis. It is found that Mo melt was cooled into a complex crystal with multiple characteristic lengths. Further analysis revealed that it is a mixture topological close packing (TCP) crystal composed of the dominated A15 phase (Mo-A15) and the less Z phase, with H phase as twin grain boundary. The Phonon spectrum, potential energy, and cohesion energy revealed that Mo-A15 is stable slightly inferior to Mo-bcc. Compared to the prevailing bcc Mo, Mo-A15 holds much higher Young’s modulus, ultimate tensile strength, and Yield strength, being a representative material for barrier layer with high hardness.http://www.sciencedirect.com/science/article/pii/S2238785423030132LaSCAMolecular dynamics simulationTopologically close-packing structureA15 phase |
| spellingShingle | Mingshao Fu Quan Zheng Anguo Bu Zean Tian Quan Xie The mechanical properties of TCP phase of rapidly cooled molybdenum Journal of Materials Research and Technology LaSCA Molecular dynamics simulation Topologically close-packing structure A15 phase |
| title | The mechanical properties of TCP phase of rapidly cooled molybdenum |
| title_full | The mechanical properties of TCP phase of rapidly cooled molybdenum |
| title_fullStr | The mechanical properties of TCP phase of rapidly cooled molybdenum |
| title_full_unstemmed | The mechanical properties of TCP phase of rapidly cooled molybdenum |
| title_short | The mechanical properties of TCP phase of rapidly cooled molybdenum |
| title_sort | mechanical properties of tcp phase of rapidly cooled molybdenum |
| topic | LaSCA Molecular dynamics simulation Topologically close-packing structure A15 phase |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423030132 |
| work_keys_str_mv | AT mingshaofu themechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT quanzheng themechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT anguobu themechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT zeantian themechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT quanxie themechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT mingshaofu mechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT quanzheng mechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT anguobu mechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT zeantian mechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum AT quanxie mechanicalpropertiesoftcpphaseofrapidlycooledmolybdenum |