Influence of Au, Cu, Pd added in Ag alloy on stability and electronic structure of Ag/Al interface by first-principles calculations

Peng, Cheng; Liang, Shuang; Huang, Fanyang; Zeng, Lijuan; Zhou, Lu; Ran, Xiaojie

doi:10.1016/j.mtcomm.2019.100670

Cited by 9 publications

(3 citation statements)

References 15 publications

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“…The electronic structures and bonding properties of Co 3 O 4 /TiO 2 interfaces were explored using the Cambridge Serial Total Energy Package (CASTEP) software . The interactions between electronics and ionic cores were exhibited using ultrasoft pseudopotentials.…”

Section: Methodsmentioning

confidence: 99%

In Situ Dual-Template Method of Synthesis of Inverse-Opal Co₃O₄@TiO₂ with Wideband Microwave Absorption

et al. 2021

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A unique porous TiO 2 with Co 3 O 4 nanoparticles anchored in (Co 3 O 4 @TiO 2 ) is prepared by a dual-templating method for promoting electromagnetic microwave absorption (EMA). The asprepared Co 3 O 4 @TiO 2 possesses a three-dimensional (3D) ordered macroporous TiO 2 skeleton and plenty of mesopores, as well as small Co 3 O 4 nanoparticles that coexisted in the macropore walls of the TiO 2 skeleton. The introduction of Co 3 O 4 can increase the magnetic loss as well as suppress impedance mismatch, resulting in the regulation of the EMA performance. The synergetic effect of the TiO 2 porous framework and Co 3 O 4 nanoparticles with proper ratio promote microwave absorption performance. Therefore, Co 3 O 4 @TiO 2 -2 with 25 wt % Co 3 O 4 nanoparticles content displays a strong and ultrawide effective absorption band (EAB) performance. The Co 3 O 4 @TiO 2 -2 presents a strong reflection loss of −53.9 dB at 2.95 mm. Moreover, it obtains a super broad EAB of ∼12.5 GHz at 5.0 mm. This dual-templating approach for a well-controlled porous structure could be a facial strategy for the development of high-performance electromagnetic wave absorbers.

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Section: Methodsmentioning

confidence: 99%

In Situ Dual-Template Method of Synthesis of Inverse-Opal Co₃O₄@TiO₂ with Wideband Microwave Absorption

et al. 2021

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“…The influence of various microalloying elements on the mechanical properties of copper-phosphorus brazing materials is still the research focus in this field. However, due to the long cycle time and low efficiency of traditional experiments, computational materials science has become an emerging discipline covering computer and materials science [11,12], which simplifies the research process by calculating the doping of Cu-P brazing materials through the first nature principle, which can screen out the elements that satisfy the properties for experimental verification [13]. In this paper, we choose to add the elements of group 3A (Al and In), group 4A (Si, Ge, Sn, and Pb), group 5A (Sb and Bi), group 3B (Sc and Y), group 4B (Ti, Zr, and Hf), and group 5B (V, Nb, and Ta) into the Cu 3 P phase, in which many compounds of As contain toxicity, and therefore are excluded in this paper.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of the Mechanical Properties of Doped Cu3P Alloys

Ma,

Cheng,

Huang

et al. 2024

Materials

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In the quest to enhance the mechanical properties of CuP alloys, particularly focusing on the Cu3P phase, this study introduces a comprehensive investigation into the effects of various alloying elements on the alloy’s performance. In this paper, the first principle of density universal function theory and the projection-enhanced wave method under VASP 5.4.4 software are used to recalculate the lattice constants, evaluate the lattice stability, and explore the mechanical properties of selected doped elements such as In, Si, V, Al, Bi, Nb, Sc, Ta, Ti, Y and Zr, including shear, stiffness, compression, and plasticity. The investigation reveals that strategic doping with In and Si significantly enhances shear resistance and stiffness, while V addition notably augments compressive resistance. Furthermore, incorporating Al, Bi, Nb, Sc, Ta, Ti, V, Y, and Zr has substantially improved plasticity, indicating a broad spectrum of mechanical enhancement through precise alloying. Crucially, the validation of our computational models is demonstrated through hardness experiments on Si and Sn-doped specimens, corroborating the theoretical predictions. Additionally, a meticulous analysis of the states’ density further confirms our computational approach’s accuracy and reliability. This study highlights the potential of targeted alloying to tailor the mechanical properties of Cu3P alloys and establishes a robust theoretical framework for predicting the effects of doping in metallic alloys. The findings presented herein offer valuable insights and a novel perspective on material design and optimization, marking a significant stride toward developing advanced materials with customized mechanical properties.

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“…In recent decades, first-principles calculations based on density functional theory (DFT) have become one of the most powerful tools for studying metal-ceramic interfaces at atomic and even electronic levels [ 12 , 13 , 14 , 15 ]. It can give quantitatively the atomic and electronic structures at the interface and the influence of alloying elements on the stability of the interface [ 16 , 17 , 18 ]. The results show that strong covalent bonds can be formed at the metal-ceramic interface and the bonding strength of the interface can be improved by adding alloying elements to the metal matrix.…”

Section: Introductionmentioning

confidence: 99%

Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study

Chen

Xie

2021

Materials

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In this work, the effects of 20 transition element additions on the interfacial adhesion energy and electronic structure of Al(111)/6H-SiC(0001) interfaces have been studied by the first-principles method. For pristine Al(111)/6H-SiC(0001) interfaces, both Si-terminated and C-terminated interfaces have covalent bond characteristics. The C-terminated interface has higher binding energy, which is mainly due to the stronger covalent bond formed by the larger charge transfer between C and Al. The results show that the introduction of many transition elements, such as 3d transitional group Mn, Fe, Co, Ni, Cu, Zn and 4d transitional group Tc, Ru, Rh, Pd, Ag, can improve the interfacial adhesion energy of the Si-terminated Al(111)/6H-SiC(0001) interface. However, for the C-terminated Al(111)/6H-SiC(0001) interface, only the addition of Co element can improve the interfacial adhesion energy. Bader charge analysis shows that the increase of interfacial binding energy is mainly attributed to more charge transfer.

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Influence of Au, Cu, Pd added in Ag alloy on stability and electronic structure of Ag/Al interface by first-principles calculations

Cited by 9 publications

References 15 publications

In Situ Dual-Template Method of Synthesis of Inverse-Opal Co₃O₄@TiO₂ with Wideband Microwave Absorption

In Situ Dual-Template Method of Synthesis of Inverse-Opal Co₃O₄@TiO₂ with Wideband Microwave Absorption

First-Principles Calculations of the Mechanical Properties of Doped Cu3P Alloys

Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study

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Influence of Au, Cu, Pd added in Ag alloy on stability and electronic structure of Ag/Al interface by first-principles calculations

Cited by 9 publications

References 15 publications

In Situ Dual-Template Method of Synthesis of Inverse-Opal Co3O4@TiO2 with Wideband Microwave Absorption

In Situ Dual-Template Method of Synthesis of Inverse-Opal Co3O4@TiO2 with Wideband Microwave Absorption

First-Principles Calculations of the Mechanical Properties of Doped Cu3P Alloys

Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study

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Product

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In Situ Dual-Template Method of Synthesis of Inverse-Opal Co₃O₄@TiO₂ with Wideband Microwave Absorption

In Situ Dual-Template Method of Synthesis of Inverse-Opal Co₃O₄@TiO₂ with Wideband Microwave Absorption