| Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study | |
| Yang, Mengmeng1; Hu, Jianan1; Cao, Shuo2; Feng, Guang3; Yang, Yi1; Liu, Renci2; Li, Shujun2; Zhao, Fu3; Feng, Aihan4; Hu, Qingmiao2; Huang, Aijun5; Wang, Hao1 | |
| Corresponding Author | Wang, Hao(haowang7@usst.edu.cn) |
| 2022-10-01 | |
| Source Publication | METALS
 |
| Volume | 12Issue:10Pages:12 |
| Abstract | In addition to the common stable and metastable phases in titanium alloys, the face-centered cubic phase was recently observed under various conditions; however, its formation remains largely unclarified. In this work, the effect of nonmetallic interstitial atoms O, N, C and B on the formation of the face-centered cubic phase of titanium was investigated with the density functional theory. The results indicate that the occupancy of O, N, C and B on the octahedral interstitial sites reduces the energy gap between the hexagonal-close-packed (HCP) and face-centered cubic (FCC) phases, thus assisting the formation of FCC-Ti under elevated temperature or plastic deformation. Such a gap further decreases with the increase in the interstitial content, which is consistent with the experimental observation of FCC-Ti under high interstitial content. The relative stability of the interstitial-containing HCP-Ti and FCC-Ti was studied against the physical and chemical origins, e.g., the lattice distortion and the electronic bonding. Interstitial O, N, C and B also reduce the stacking fault energy, thus further benefiting the formation of FCC-Ti. |
| Keyword | titanium interstitial FCC phase first-principles |
| Funding Organization | Shanghai Engineering Research Center of High-Performance Medical Device Materials ; Key-Area Research and Development Program of GuangDong Province ; Major Special Science and Technology Project of Yunnan Province ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, Chinese Academy of Sciences ; State Key Laboratory of Light Alloy Casting Technology for High-end Equipment ; Shenyang Talents program ; Opening Project of National Key Laboratory of Shock Wave and Detonation Physics |
| DOI | 10.3390/met12101607 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Shanghai Engineering Research Center of High-Performance Medical Device Materials[20DZ2255500] ; Key-Area Research and Development Program of GuangDong Province[2019B010941001] ; Major Special Science and Technology Project of Yunnan Province[202002AB080001-3] ; National Natural Science Foundation of China[91960202] ; National Natural Science Foundation of China[52001307] ; Key Research Program of Frontier Sciences, Chinese Academy of Sciences[QYZDJ-SSW-JSC031] ; State Key Laboratory of Light Alloy Casting Technology for High-end Equipment[LACT-007] ; Shenyang Talents program[RC200230] ; Opening Project of National Key Laboratory of Shock Wave and Detonation Physics[2022JCJQLB05702] |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000873175700001 |
| Publisher | MDPI |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/176501 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Hao |
| Affiliation | 1.Univ Shanghai Sci & Technol, Interdisciplinary Ctr Addit Mfg ICAM, Sch Mat & Chem, Shanghai 200093, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China 4.Tongji Univ, Sch Mat Sci & Engn, Shanghai 201804, Peoples R China 5.Monash Univ, Monash Ctr Addit Mfg MCAM, Notting Hill, Vic 3168, Australia |
| Recommended Citation GB/T 7714 | Yang, Mengmeng,Hu, Jianan,Cao, Shuo,et al. Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study[J]. METALS,2022,12(10):12. |
| APA | Yang, Mengmeng.,Hu, Jianan.,Cao, Shuo.,Feng, Guang.,Yang, Yi.,...&Wang, Hao.(2022).Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study.METALS,12(10),12. |
| MLA | Yang, Mengmeng,et al."Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study".METALS 12.10(2022):12. |
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