Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature

doi:10.1088/2053-1591/ac3606

IMR OpenIR

	Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature
	He,Hong 1,2; Ma,Shangyi 1; Wang,Shaoqing 1
通讯作者	Wang,Shaoqing()
	2021-11-01
发表期刊	Materials Research Express
卷号	8 期号:11
摘要	Abstract The grain boundary energies (GBEs) of symmetric tilt grain boundaries (STGBs) and asymmetric tilt grain boundaries (ATGBs) for W at 0 and 2400 K and β-Ti at 1300 K were calculated by means of molecular statics and dynamics simulations to investigate the effects of temperature on GBE and the relationships between GBEs and grain boundary (GB) planes. Generally, the variation trends of GBE with the tilt angle are similar for the three cases, when the tilt axis is specified. It is of course that these similarities result from their similar GB microstructures in most cases. However, the variation trends of GBE with tilt angle are somewhat different between β-Ti at 1300 K and W at 2400 K for STGBs with <100>?and <110>?tilt axes. This difference mainly stems from the following two reasons: firstly, the GB microstructures of W at 2400 K and β-Ti at 1300 K are different for some STGBs; secondly, the atoms at the STGB of β-Ti at 1300 K tend to evolve into the local ω- or α-like structures distributed at the STGB for some STGBs with <110>?tilt axis, which makes the corresponding STGBs more stable, thereby decreasing the GBEs. Furthermore, a geometric parameter θ, the angle between the misorientation axis and the GB plane, was defined to explore the relationships between GBEs and GB planes. It was found that the relationships between GBEs and GB planes can be described by some simple functions of sin(θ) for the GBs with definite lattice misorientation, which can well explain and predict the preferred GB planes for the GBs having the same lattice misorientation. Our calculations not only extend the investigation of GBs to higher temperature, but also deepen the understanding on the temperature contributions to the microstructure evolution at GBs and on the relationships between GBEs and possible geometric parameters.
关键词	molecular dynamics simulation grain boundary energy beta-titanium tungsten
DOI	10.1088/2053-1591/ac3606
语种	英语
WOS记录号	IOP:mrx_8_11_116509
出版者	IOP Publishing
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/167400
专题	中国科学院金属研究所
通讯作者	Wang,Shaoqing
作者单位	1.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, Liaoning, People’s Republic of China 2.School of Materials Science and Engineering, University of Science and Technology of China, 110016 Shenyang, Liaoning, People’s Republic of China
推荐引用方式 GB/T 7714	He,Hong,Ma,Shangyi,Wang,Shaoqing. Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature[J]. Materials Research Express,2021,8(11).
APA	He,Hong,Ma,Shangyi,&Wang,Shaoqing.(2021).Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature.Materials Research Express,8(11).
MLA	He,Hong,et al."Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature".Materials Research Express 8.11(2021).