Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations

doi:10.1021/acs.jpcc.3c02390

IMR OpenIR

	Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations
	Liu, Pengjing 1; Zhang, Hualei 1,2; Hu, Qingmiao 3; Ding, Xiangdong 1; Sun, Jun 1
通讯作者	Zhang, Hualei(hualei@xjtu.edu.cn)
	2023-05-31
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	127 期号:23 页码:11353-11368
摘要	There is still a challenge to rapidly and accuratelyacquire thecomposition dependence of mechanical properties of multi-principalelement alloys due to their huge composition space and complex electronicstructures. Aiming to straightforwardly tune the mechanical propertiesthrough alloying, we systematically calculate the elastic and mechanicalproperties for four selected body-centered-cubic (bcc) Ti-Nb-M(M = Zr, Mo, Sn, Ta) refractory medium-entropy alloys (RMEAs) usinga first-principles method. It is shown that the elastic stabilityof the bcc RMEAs can be significantly (weakly) improved with the increasein Nb, Mo, and Ta (Sn) content, but it is insensitive to Zr. The elasticstability, elastic modulus, hardness, and strength generally enhance,whereas Pugh's ratio and Zener anisotropy (A (Z)) decrease with the increase in valence electron concentration.Additionally, there is a correlation between the magnitude of the A (Z) and the shape of the single-crystal Young'smodulus (E ([hkl])). Thelargest (smallest) E ([hkl]) appears in the () direction. Particularly,themost isotropic Ti60Nb20Mo20 has thehighest hardness and strength among all the Ti-Nb-Malloys. Moreover, the change of elastic properties induced by alloyingis related to the change of density of states. This work sheds deeplight on the design of high-performance Ti-based multi-principal elementalloys.
资助者	National Natural Science Foundation of China ; Key Laboratory of Shaanxi Province ; National Key Research and Development Program of China ; 111 project 2.0
DOI	10.1021/acs.jpcc.3c02390
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51871175] ; Key Laboratory of Shaanxi Province ; National Key Research and Development Program of China[BP0618008] ; 111 project 2.0[2021LHM-KFKT005] ; [2022YFB3505301]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:001011086600001
出版者	AMER CHEMICAL SOC
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/178334
专题	中国科学院金属研究所
通讯作者	Zhang, Hualei
作者单位	1.Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China 2.Xi An Jiao Tong Univ, Coll Stomatol, Key Lab Shaanxi Prov Craniofacial Precis Med Res, Xian 710049, Peoples R China 3.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu, Pengjing,Zhang, Hualei,Hu, Qingmiao,et al. Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2023,127(23):11353-11368.
APA	Liu, Pengjing,Zhang, Hualei,Hu, Qingmiao,Ding, Xiangdong,&Sun, Jun.(2023).Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations.JOURNAL OF PHYSICAL CHEMISTRY C,127(23),11353-11368.
MLA	Liu, Pengjing,et al."Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations".JOURNAL OF PHYSICAL CHEMISTRY C 127.23(2023):11353-11368.