Molecular dynamics simulation on low angle grain boundaries

IMR OpenIR

	Molecular dynamics simulation on low angle grain boundaries; Molecular dynamics simulation on low angle grain boundaries
	B. Li; X. M. Zhang; Y. Y. Li
	1998 ; 1998
发表期刊	Acta Physica Sinica-Overseas Edition ; Acta Physica Sinica-Overseas Edition
ISSN	1004-423X ; 1004-423X
卷号	7 期号:8 页码:583-588
摘要	Molecular dynamics simulation has been performed to investigate the microstructure and properties of low angle grain boundaries, employing the embedded atom method(EAM) type interatomic potential for Ni-Al alloy. The energies of the low angle grain boundaries with different dislocation densities were calculated, and the results indicate that the low angle grain boundary energy varies as a function of misorientation angle. The simulation was found in good agreement with the calculation on the basis of the dislocation theories in the low angle scale. The low angle grain boundary energy goes up with the increase of misorientation angle and tends to go down after reaching a maximum. An energy cusp exists when the misorientation angle increases further, but in this scale the dislocation theories are invalid for energy calculation due to the strong interaction of the dislocations at the boundaries. The simulation results also indicate that the microstructure of low angle grain boundaries can still be described as dislocations when the misorientation angle is larger than 10 degrees.; Molecular dynamics simulation has been performed to investigate the microstructure and properties of low angle grain boundaries, employing the embedded atom method(EAM) type interatomic potential for Ni-Al alloy. The energies of the low angle grain boundaries with different dislocation densities were calculated, and the results indicate that the low angle grain boundary energy varies as a function of misorientation angle. The simulation was found in good agreement with the calculation on the basis of the dislocation theories in the low angle scale. The low angle grain boundary energy goes up with the increase of misorientation angle and tends to go down after reaching a maximum. An energy cusp exists when the misorientation angle increases further, but in this scale the dislocation theories are invalid for energy calculation due to the strong interaction of the dislocations at the boundaries. The simulation results also indicate that the microstructure of low angle grain boundaries can still be described as dislocations when the misorientation angle is larger than 10 degrees.
部门归属	acad sinica, inst met res, shenyang 110015, peoples r china.;li, b (reprint author), acad sinica, inst met res, shenyang 110015, peoples r china ; acad sinica, inst met res, shenyang 110015, peoples r china.;li, b (reprint author), acad sinica, inst met res, shenyang 110015, peoples r china
关键词	Embedded-atom Method Embedded-atom Method Surfaces Surfaces Ni Ni
URL	查看原文 ; 查看原文
WOS记录号	WOS:000075683100005 ; WOS:000075683100005
引用统计	被引频次：3[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/321006/37693
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Li,X. M. Zhang,Y. Y. Li. Molecular dynamics simulation on low angle grain boundaries, Molecular dynamics simulation on low angle grain boundaries[J]. Acta Physica Sinica-Overseas Edition, Acta Physica Sinica-Overseas Edition,1998, 1998,7, 7(8):583-588, 583-588.
APA	B. Li,X. M. Zhang,&Y. Y. Li.(1998).Molecular dynamics simulation on low angle grain boundaries.Acta Physica Sinica-Overseas Edition,7(8),583-588.
MLA	B. Li,et al."Molecular dynamics simulation on low angle grain boundaries".Acta Physica Sinica-Overseas Edition 7.8(1998):583-588.