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Philosophical Magazine Volume 85, 2005 - Issue 25
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Original Articles

First-principles study on the tensile strength and fracture of the Al-terminated stoichiometric α-Al2O3(0001)/Cu(111) interface

R. Yang †
,
S. Tanaka
&
M. Kohyama *View further author information
Pages 2961-2976 | Received 16 Jan 2005, Accepted 22 Mar 2005, Published online: 21 Feb 2007

Citations (40)

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Stephen Hocker, Siegfried Schmauder, Alexander Bakulin & Svetlana Kulkova. (2014) Ab initio investigation of tensile strengths of metal(1 1 1)/α-Al2O3(0 0 0 1) interfaces. Philosophical Magazine 94:3, pages 265-284.
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S. Tanaka, R. Yang & M. Kohyama. (2006) First-principles study of the adhesive and mechanical properties of the O-terminated α-Al2O3(0001)/Cu(111) interfaces. Philosophical Magazine 86:32, pages 5123-5135.
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Articles from other publishers (38)

Shenghua Feng & Weihua Zhu. (2023) Effects of uniaxial stress and temperature on the interfacial tensile strength and stability of Al/NiO nanolaminates: A first-principles study. Fuel 352, pages 129147.
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Zeying Bao & Fulin Shang. (2023) New Insights on the Tensile Strength and Fracture Mechanism of c-ZrO2/α-Al2O3 Interfaces. Applied Sciences 13:6, pages 3742.
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Bernard G. Ramos & Emily V. Castriciones. (2023) Adhesion and bonding at the Ag(110)/Au(110) interface, a DFT study. Journal of Molecular Graphics and Modelling 118, pages 108342.
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Mingjie Wang, Hongmei Han, Guowei Zhang, Hong Xu, Zhi Yin, Ying Dong & Yizheng Fu. (2022) Effect of solute elements (Ni, Sn, P) on the adhesion electronic properties of γ-Fe/Cu heterogeneous interface: A first-principles study. Results in Physics 38, pages 105659.
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Renwei Li, Qicheng Chen, Mingxi Ji & Yulong Ding. (2022) Exploring failure mode and enhancement mechanism of doped rare-earth elements iron-based/alumina-ceramic interface. Ceramics International 48:6, pages 7827-7835.
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Yan Li, Xingzhou Zhang, Shiyao Zhang, Xiaoqing Song, Yongxin Wang & Zheng Chen. (2022) First principles study of stability, electronic structure and fracture toughness of Ti3SiC2/TiC interface. Vacuum 196, pages 110745.
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Renwei Li, Qicheng Chen, Zilong Zhang, Liang Ouyang, Yingjin Zhang, Binjian Nie & Yulong Ding. (2021) Revealing the atomic-scale structure and the fracture mechanism of the α-Al2O3/γ-Fe ceramic-metal interface. Journal of Alloys and Compounds 885, pages 161163.
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Muhammad Zeeshan Khalid, Jesper Friis, Per Harald Ninive, Knut Marthinsen, Inga Gudem Ringdalen & Are Strandlie. (2021) First-principles study of tensile and shear strength of an Fe2Al5//Fe interface. Computational Materials Science 192, pages 110319.
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Muhammad Zeeshan Khalid, Jesper Friis, Per Harald Ninive, Knut Marthinsen & Are Strandlie. (2021) First-principles study of tensile and shear strength of Fe-Al and -AlFeSi intermetallic compound interfaces . Computational Materials Science 187, pages 110058.
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Qiu-hong Yuan, Han-qing Huang, Wei-cheng Wang, Guo-hua Zhou, Lan Luo, Xiao-shu Zeng & Yong Liu. (2020) Achieving high stability of MgO/carbon nanotube interface via the co-deposition technique. Journal of Alloys and Compounds 824, pages 153889.
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Caihao Qiu, Yishi Su, Boyang Chen, Jingyu Yang, Zhiqiang Li, Qiubao Ouyang, Qiang Guo, Dingbang Xiong & Di Zhang. (2020) First-principles investigation of interfacial stability, mechanical behavior and failure mechanism of β-SiC(1 1 1)/Al(1 1 1) interfaces. Computational Materials Science 175, pages 109608.
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Muhammad Zeeshan Khalid, Jesper Friis, Per Harald Ninive, Knut Marthinsen & Are Strandlie. (2020) Ab-initio study of atomic structure and mechanical behaviour of intermetallic interfaces . Computational Materials Science 174, pages 109481.
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R.F. Zhang, S.H. Zhang, Y.Q. Guo, Z.H. Fu, D. Legut, T.C. Germann & S. Veprek. (2019) First-principles design of strong solids: Approaches and applications. Physics Reports 826, pages 1-49.
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Shun Kondo, Akihito Ishihara, Eita Tochigi, Naoya Shibata & Yuichi Ikuhara. (2019) Direct observation of atomic-scale fracture path within ceramic grain boundary core. Nature Communications 10:1.
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A. V. Bakulin, A. A. Fuks & S. E. Kulkova. The influence of VB and VIB metals on the adhesion properties of Ti3Al/Al2O3 interface. The influence of VB and VIB metals on the adhesion properties of Ti3Al/Al2O3 interface.
Stephen Hocker, Alexander Bakulin, Hansjörg Lipp, Siegfried Schmauder & Svetlana Kulkova. 2019. Handbook of Mechanics of Materials. Handbook of Mechanics of Materials 199 239 .
Elric Barbé, Chu-Chun Fu & Maxime Sauzay. (2018) Fracture of coherent interfaces between an fcc metal matrix and the carbide precipitate from first principles . Physical Review Materials 2:2.
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Stephen Hocker, Alexander Bakulin, Hansjörg Lipp, Siegfried Schmauder & Svetlana Kulkova. 2018. Handbook of Mechanics of Materials. Handbook of Mechanics of Materials 1 40 .
S K Yadav, R Ramprasad, J Wang, A Misra & X-Y Liu. (2014) First-principles study of Cu/TiN and Al/TiN interfaces: weak versus strong interfaces. Modelling and Simulation in Materials Science and Engineering 22:3, pages 035020.
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Zhou Yang, Jie Lian & Junlan Wang. (2013) Molecular dynamics simulation of thin film interfacial strength dependency on lattice mismatch. Thin Solid Films 537, pages 190-197.
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X.Y. Pang, Z.Q. Liu, S.Q. Wang & J.K. Shang. (2011) Effects of Bi segregation on the tensile properties of Cu/Cu3Sn(100) interface. Microelectronics Reliability 51:12, pages 2330-2335.
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Wenshan Yu & Shengping Shen. (2010) Multiscale study on the tensile fracture of Al-terminated Cu(1 1 1)/α-Al2O3(0 0 0 1) interfaces. Computational Materials Science 48:2, pages 228-240.
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Shigenobu Ogata, Yoshitaka Umeno & Masanori Kohyama. (2009) First-principles approaches to intrinsic strength and deformation of materials: perfect crystals, nano-structures, surfaces and interfaces. Modelling and Simulation in Materials Science and Engineering 17:1, pages 013001.
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Masanori Kohyama & Shingo Tanaka. (2008) First-Principles Study of Ceramic Interfaces: Structures and Electronic and Mechanical Properties. Key Engineering Materials 403, pages 205-206.
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Vu Ngoc Tuoc. (2008) First Principle Study on the Domain Matching Epitaxy Growth of Semiconductor Hetero-Interface. MATERIALS TRANSACTIONS 49:11, pages 2491-2496.
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Jacek Goniakowski, Fabio Finocchi & Claudine Noguera. (2008) Polarity of oxide surfaces and nanostructures. Reports on Progress in Physics 71:1, pages 016501.
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Siqi Shi, Shingo Tanaka & Masanori Kohyama. (2007) First‐Principles Investigation of the Atomic and Electronic Structures of α‐Al 2 O 3 (0001)/Ni(111) Interfaces . Journal of the American Ceramic Society 90:8, pages 2429-2440.
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Siqi Shi, Shingo Tanaka & Masanori Kohyama. (2007) First-principles study of the tensile strength and failure of interfaces . Physical Review B 76:7.
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H Z Zhang & S Q Wang. (2007) The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study. Journal of Physics: Condensed Matter 19:22, pages 226003.
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Rui Yang & Alistair P. Rendell. (2007) Ga Cleaning of Al 2 O 3 Substrate:  Low Coverage Adsorption of Ga on a Hydrogen-Contaminated α-Al 2 O 3 (0001) Surface . The Journal of Physical Chemistry C 111:8, pages 3384-3392.
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H.Z. Zhang, L.M. Liu & S.Q. Wang. (2007) First-principles study of the tensile and fracture of the Al/TiN interface. Computational Materials Science 38:4, pages 800-806.
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Masanori KohyamaShingo TanakaKazuyuki Okazaki-MaedaTomoki Akita. (2007) Theoretical Studies of the Atomic and Electronic Structure of Nano-Hetero Metal/Inorganic Material Interfaces in Collaboration with Electron Microscopy Observations. MATERIALS TRANSACTIONS 48:4, pages 675-683.
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Teruyasu Mizoguchi, Takeo Sasaki, Shingo Tanaka, Katsuyuki Matsunaga, Takahisa Yamamoto, Masanori Kohyama & Yuichi Ikuhara. (2006) Chemical bonding, interface strength, and oxygen electron-energy-loss near-edge structure of the interface . Physical Review B 74:23.
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Siqi Shi, Shingo Tanaka & Masanori Kohyama. (2006) First-principles study on the adhesion nature of the α-Al 2 O 3 (0001)/Ni(111) interface . Modelling and Simulation in Materials Science and Engineering 14:5, pages S21-S28.
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Rui Yang & Alistair P. Rendell. (2006) First Principles Study of Gallium Atom Adsorption on the α-Al 2 O 3 (0001) Surface . The Journal of Physical Chemistry B 110:19, pages 9608-9618.
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Sergey V. Dmitriev, Nobuhiro Yoshikawa, Yoshihisa Tanaka & Yutaka Kagawa. (2006) Plasticity at a Cu/α-Al2O3 interface with nanovoids. Materials Science and Engineering: A 418:1-2, pages 36-44.
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Siqi Shi, Shingo Tanaka & Masanori Kohyama. (2006) Influence of Interface Structure on Schottky Barrier Heights of &alpha;-Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Ni(111) interfaces: A First-Principles Study. MATERIALS TRANSACTIONS 47:11, pages 2696-2700.
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Shingo TanakaTomoyuki TamuraKazuyuki OkazakiShoji IshibashiMasanori Kohyama. (2006) First-Principles Calculations of Schottky Barrier Heights of Monolayer Metal/6<I>H</I>-SiC{0001} Interfaces. MATERIALS TRANSACTIONS 47:11, pages 2690-2695.
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