First principles based predictions of the toughness of a metal/oxide interface

doi:10.3139/146.110254

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	First principles based predictions of the toughness of a metal/oxide interface
	Jiang Y; Wei YG(魏悦广); Smith JR; Hutchinson JW; Evans AG; Wei YG
发表期刊	International Journal of Materials Research
	2010
卷号	101 期号:1 页码:8-15
ISSN	1862-5282
摘要	We describe a first-principles-based strategy to predict the macroscopic toughness of a gamma-Ni(Al)/alpha-Al2O3 interface. Density functional theory calculations are used to ascertain energy changes upon displacing the two materials adjacent to the interface, with relaxation conducted over all atoms located within adjoining rows. Traction/displacernent curves are obtained from derivatives of the energy. Calculations are performed in mode I (opening), mode II (shear) and at a phase angle of 45 degrees. The shear calculations are conducted for displacements along < 110 > and < 112 > of the Ni lattice. A generalized interface potential function is used to characterize the results. Initial fitting to both the shear and normal stress results is required to calibrate the unknowns. Thereafter, consistency is established by using the potential to predict other traction quantities. The potential is incorporated as a traction/displacement function within a cohesive zone model and used to predict the steady-state toughness of the interface. For this purpose, the plasticity of the Ni alloy must be known, including the plasticity length scale. Measurements obtained for a gamma-Ni superalloy are used and the toughness predicted over the full range of mode mixity. Additional results for a range of alloys are used to demonstrate the influences of yield strength and length scale.
DOI	10.3139/146.110254
URL	查看原文
收录类别	SCI
语种	英语
WOS记录号	WOS:000274524600002
关键词[WOS]	THERMAL BARRIER SYSTEMS ; PLASTICITY ; DECOHESION ; SEPARATION ; ADHESION ; NI/AL2O3
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
引用统计	被引频次：31[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/43553
专题	非线性力学国家重点实验室
通讯作者	Wei YG
推荐引用方式 GB/T 7714	Jiang Y,Wei YG,Smith JR,et al. First principles based predictions of the toughness of a metal/oxide interface[J]. International Journal of Materials Research,2010,101,1,:8-15.
APA	Jiang Y,魏悦广,Smith JR,Hutchinson JW,Evans AG,&Wei YG.(2010).First principles based predictions of the toughness of a metal/oxide interface.International Journal of Materials Research,101(1),8-15.
MLA	Jiang Y,et al."First principles based predictions of the toughness of a metal/oxide interface".International Journal of Materials Research 101.1(2010):8-15.

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