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Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations
Li, Y; Chen, Y; Liu, JR; Hu, QM; Yang, R; Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
2016-07-28
发表期刊Scientific Reports
ISSN2045-2322
卷号6
摘要Creep resistance is one of the key properties of titanium (Ti) alloys for high temperature applications such as in aero engines and gas turbines. It has been widely recognized that moderate addition of Si, especially when added together with some other elements (X), e.g., Mo, significantly improves the creep resistance of Ti alloys. To provide some fundamental understandings on such a cooperative effect, the interactions between Si and X in both hexagonal close-packed a and body-centered cubic beta phases are systematically investigated by using a first-principles method. We show that the transition metal (TM) atoms with the number of d electrons (N-d) from 3 to 7 are attractive to Si in a phase whereas those with N-d > 8 and simple metal (SM) alloying atoms are repulsive to Si. All the alloying atoms repel Si in the beta phase except for the ones with fewer d electrons than Ti. The electronic structure origin underlying the Si-X interaction is discussed based on the calculated electronic density of states and Bader charge. Our calculations suggest that the beneficial X-Si cooperative effect on the creep resistance is attributable to the strong X-Si attraction.
部门归属[li, yang ; liu, jian-rong ; hu, qing-miao ; yang, rui] chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china ; [chen, yue] univ hong kong, dept mech engn, pokfulam rd, hong kong, hong kong, peoples r china
学科领域Multidisciplinary Sciences
资助者Chinese MoST [2014CB644001]; NSFC of China [51271181, 51171187]
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/76318
专题中国科学院金属研究所
通讯作者Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
推荐引用方式
GB/T 7714
Li, Y,Chen, Y,Liu, JR,et al. Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations[J]. Scientific Reports,2016,6.
APA Li, Y,Chen, Y,Liu, JR,Hu, QM,Yang, R,&Hu, QM .(2016).Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations.Scientific Reports,6.
MLA Li, Y,et al."Cooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations".Scientific Reports 6(2016).
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