Interaction between Al and other alloying atoms in alpha-Ti for designing high temperature titanium alloy

doi:10.1016/j.commatsci.2021.110620

CORC > 金属研究所 > 中国科学院金属研究所

	Interaction between Al and other alloying atoms in alpha-Ti for designing high temperature titanium alloy
	Cao, Shuo 2; Zhang, Shang-Zhou 1; Liu, Jian-Rong 2; Li, Shu-Jun 2; Sun, Tao 3; Li, Jian-Ping 3; Gao, Yang 3; Yang, Rui 2; Hu, Qing-Miao 2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2021-09-01
卷号	197 页码:11
关键词	Titanium alloys Thermal strength Thermal stability Interaction energy First principles calculations
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2021.110620
通讯作者	Zhang, Shang-Zhou(szzhang@ytu.edu.cn) ; Hu, Qing-Miao(qmhu@imr.ac.cn)
英文摘要	Increasing the solubility of Al and inhibiting the growth of Ti3Al precipitates in high temperature titanium alloy improve both the thermal strength and thermal stability of the alloy. In principle, this may be achieved by adding some other alloying atoms which attract Al so as to serve as traps for Al in the alloy. In the present work, the interaction energies between Al and alloying atoms X with X covering all the transition metal (TM) and noble metal (NM) elements in the Chemical Elemental Period Table (CEPT) are calculated by using a first principles method in order to screen the traps for Al. The effects of temperature (taking Mo-Al interaction as an example) as well as the newly found off-center site-occupation of alloying atoms (Acta Mater. 197, 2020, 91) on the interaction energies are considered. We show that the interactions between Al and the TM alloying atoms early in the CEPT are weak. The middle TM alloying atoms attract but the late TM and NM ones repel Al. At finite temperature, the lattice vibration enhances whereas the configurational entropy weakens the Mo-Al attraction. Both effects become stronger with increasing temperature. The physical origins underlying the X-Al interactions are revealed by analyzing the electronic density of states and bonding charge density. Alloying atoms such as Mo, Tc, Ru, W, Re, and Os are identified to benefit the strength and thermal stability of high temperature titanium alloys. This work is helpful to the rational design of high temperature titanium alloys.
资助项目	Natural Science Foundation of China[91860107] ; Natural Science Foundation of China[52071315] ; Natural Science Foundation of China[52001307] ; National Science and Technology Major Project[J2019-VI-0012-0126] ; Natural Science Foundation of Shandong Province, China[ZR2019MEM012] ; State Key Laboratory of Rolling and Automation, Northeastern University[2019RALKFKT011]
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000681106200003
资助机构	Natural Science Foundation of China ; National Science and Technology Major Project ; Natural Science Foundation of Shandong Province, China ; State Key Laboratory of Rolling and Automation, Northeastern University
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/159514]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zhang, Shang-Zhou; Hu, Qing-Miao
作者单位	1.Yantai Univ, Qingquan Rd 30, Yantai 264005, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 3.Northeastern Univ, State Key Lab Rolling & Automat, Wenhua Rd 11, Shenyang 110819, Peoples R China
推荐引用方式 GB/T 7714	Cao, Shuo,Zhang, Shang-Zhou,Liu, Jian-Rong,et al. Interaction between Al and other alloying atoms in alpha-Ti for designing high temperature titanium alloy[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,197:11.
APA	Cao, Shuo.,Zhang, Shang-Zhou.,Liu, Jian-Rong.,Li, Shu-Jun.,Sun, Tao.,...&Hu, Qing-Miao.(2021).Interaction between Al and other alloying atoms in alpha-Ti for designing high temperature titanium alloy.COMPUTATIONAL MATERIALS SCIENCE,197,11.
MLA	Cao, Shuo,et al."Interaction between Al and other alloying atoms in alpha-Ti for designing high temperature titanium alloy".COMPUTATIONAL MATERIALS SCIENCE 197(2021):11.