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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
Source PublicationINTERNATIONAL JOURNAL OF MATERIALS RESEARCH
2010
Pages8-15
Conference Name7th International Workshop on Interfaces - New materials Via Interfacial Control
Conference DateJUN 22-26, 2008
Conference PlaceSantiago de Compostela, SPAIN
AbstractWe 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.
KeywordToughness Interface Density Functional Theory Multi-scale Modeling Cohesive Zone Thermal Barrier Systems Plasticity Decohesion Separation Adhesion Ni/al2o3
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Indexed ByCPCI(ISTP)
Language英语
Document Type会议论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/44342
Collection非线性力学国家重点实验室
Corresponding AuthorSmith JR
Recommended Citation
GB/T 7714
Jiang Y,Wei YG,Smith JR,et al. First principles based predictions of the toughness of a metal/oxide interface[C]INTERNATIONAL JOURNAL OF MATERIALS RESEARCH,2010:8-15.
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