First-principles insights into the stability and mechanical properties of four typical tantalum carbides
文献类型：期刊论文
| 作者 | Yang, Guang1,2; Zhang, Wenyu3; Ma, Shangyi3; Li, Yunfei1,2; Jiang, Tao1,2; Qi, Yang4 |
| 刊名 | VACUUM
 |
| 出版日期 | 2025-04-01 |
| 卷号 | 234页码:8 |
| 关键词 | Tantalum carbides Mechanical properties Formation free energy Thermal stability |
| ISSN号 | 0042-207X |
| DOI | 10.1016/j.vacuum.2025.114093 |
| 通讯作者 | Ma, Shangyi(shyma@imr.ac.cn) |
| 英文摘要 | From a first-principles perspective, the four typical tantalum carbides, TaC, Ta2C, Ta3C2, and Ta4C3 are comprehensively investigated by calculating their formation energies, phase diagrams, Ta-C bonding strength, and mechanical properties, such as elastic modulus, ductile, and Vickers hardness. The Vickers hardnesses at finite temperatures were also predicted. Our calculations clearly show that the stabilities of the four tantalum carbides are highly temperature-dependent. Although Ta3C2 is slightly metastable at lower temperatures, it becomes stable above 1200 degrees C and lies similar to 0.003 kJ/mol below convex hull. This may explain why it has been hardly reported in experiments. The calculations further indicate that the relative stability ranking of the four tantalum carbides significantly changes across four distinct temperature regions defined by three temperatures of similar to 415 K, similar to 855 K, and similar to 1165 K. Below similar to 1165 K, Ta4C3 is the most stable phase. Although TaC is least stable below similar to 415 K, its stability step-wisely increases in the four temperature regions and becomes the most stable phase above similar to 1165 K. The Ta2C, which seems to be ductile in our calculations, is least stable above similar to 415 K due to its weaker Ta-C bonding. Our calculations provide comprehensive insights into the stability and mechanical properties of the four tantalum carbides. |
| 资助项目 | National Natural Sciences Foundation of China[52471023] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001420884600001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Natural Sciences Foundation of China |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Ma, Shangyi |
| 作者单位 | 1.Natl Key Lab Particle Transport & Separat Technol, Tianjin 300180, Peoples R China 2.Res Inst Phys & Chem Engn Nucl Ind, Tianjin 300180, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 4.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Guang,Zhang, Wenyu,Ma, Shangyi,et al. First-principles insights into the stability and mechanical properties of four typical tantalum carbides[J]. VACUUM,2025,234:8. |
| APA | Yang, Guang,Zhang, Wenyu,Ma, Shangyi,Li, Yunfei,Jiang, Tao,&Qi, Yang.(2025).First-principles insights into the stability and mechanical properties of four typical tantalum carbides.VACUUM,234,8. |
| MLA | Yang, Guang,et al."First-principles insights into the stability and mechanical properties of four typical tantalum carbides".VACUUM 234(2025):8. |
入库方式： OAI收割
来源：金属研究所
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