First-principles insights into the stability and mechanical properties of four typical tantalum carbides

doi:10.1016/j.vacuum.2025.114093

IMR OpenIR

	First-principles insights into the stability and mechanical properties of four typical tantalum carbides
	Yang, Guang 1,2; Zhang, Wenyu 3; Ma, Shangyi 3; Li, Yunfei 1,2; Jiang, Tao 1,2; Qi, Yang 4
通讯作者	Ma, Shangyi(shyma@imr.ac.cn)
	2025-04-01
发表期刊	VACUUM
ISSN	0042-207X
卷号	234 页码:8
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.
关键词	Tantalum carbides Mechanical properties Formation free energy Thermal stability
资助者	National Natural Sciences Foundation of China
DOI	10.1016/j.vacuum.2025.114093
收录类别	SCI
语种	英语
资助项目	National Natural Sciences Foundation of China[52471023]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:001420884600001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179958
专题	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.