First principles based predictions of the toughness of a metal/oxide interface
文献类型：会议论文
| 作者 | Jiang Y ; Wei YG(魏悦广)
|
| 出版日期 | 2010 |
| 会议名称 | 7th International Workshop on Interfaces - New materials Via Interfacial Control |
| 会议日期 | JUN 22-26, 2008 |
| 会议地点 | Santiago de Compostela, SPAIN |
| 通讯作者邮箱 | johnjrs@engr.ucsb.edu |
| 关键词 | Toughness Interface Density Functional Theory Multi-Scale Modeling Cohesive Zone Thermal Barrier Systems Plasticity Decohesion Separation Adhesion Ni/Al2O3 |
| 页码 | 8-15 |
| 通讯作者 | Smith JR |
| 中文摘要 | 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. |
| 收录类别 | CPCI(ISTP) |
| 合作状况 | 国际 |
| 会议网址 | http://dx.doi.org/10.3139/146.110254 |
| 会议录 | INTERNATIONAL JOURNAL OF MATERIALS RESEARCH
 |
| 语种 | 英语 |
| ISSN号 | 1862-5282 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/44342]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Jiang Y,Wei YG. First principles based predictions of the toughness of a metal/oxide interface[C]. 见:7th International Workshop on Interfaces - New materials Via Interfacial Control. Santiago de Compostela, SPAIN. JUN 22-26, 2008.http://dx.doi.org/10.3139/146.110254. |
入库方式： OAI收割
来源：力学研究所
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