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A First-principles Study on the adhesion Strength,Interfacial Stability,and Electronic Properties of Mg/Mg_(2)Y Interface

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Acta Metallurgica Sinica(English Letters) 2024年第3期37卷 537-550页

作者： Yunxuan Zhou Wenjun Tian Quan Dong Hailian Wang Jun Tan Xianhua Chen Kaihong Zheng Fusheng Pan College of Materials Science and Engineering National Engineering Research Center for Magnesium AlloysChongqing UniversityChongqing 400044China State Key Laboratory of Mechanical Transmission Chongqing UniversityChongqing 400044China Institute of New Materials Guangdong Academy of SciencesGuangzhou 510650China

The interfacial microstructures and configurations directly affect the comprehensive properties of the composites,but their interfacial adhesion mechanism is complicated to expound by experimental methods.In this work,based on the stacking sequence of the Mg/Mg_(2)Y interface models,nine different Mg/Mg_(2)Y interface configurations with top site,bridge site,and hollow site(HCP)under Mg1,Mg_(2),and Y terminations were successfully constructed and systematically explored by first-principles calculations.The results showed that the Mg_(2)Y(0001)surface with Y termination is the most stable when the yttrium chemical potential()is less than-1.09 eV;otherwise,Mg_(2)Y(0001)surface with Mg1 termination is the most stable.The seven-layer Mg(0001)and eleven-layer Mg_(2)Y(0001)slabs are employed to reflect the bulk-like interior properties.Additionally,the Mg(0001)/Mg_(2)Y(0001)with the Y-HCP stacking has the largest interface thermodynamic stability with the value of 2.383 J/m^(2) in all interface configurations owing to its largest work of adhesion.In addition,the interfacial energy of Y-HCP stacking is significantly smaller than those of Mg1-HCP when is approximately less than-0.55 eV,showing that it is more stable.The thermodynamic stability of Mg/Mg_(2)Y with Y-HCP is due to Mg-Y chemical bonds formed between Mg and Y atoms.Lastly,the Mg/Mg_(2)Y interfaces are strong interfaces based on the Griffith fracture theory.

关键词： Mg/Mg_(2)Y interface Interface stability work of adhesion Electronic structure First-principles calculations

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Molecular simulation study of the adhesion work for water droplets on water monolayer at room temperature

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Chinese Physics B 2021年第10期30卷 476-480页

作者：屈孟杨周波王春雷 Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai 201800China University of Chinese Academy of Sciences Beijing 100049China School of Electronic Engineering Chengdu Technological UniversityChengdu 611730China Zhangjiang Laboratory Interdisplinary Research CenterShanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201210China

The wetting phenomenon of water droplets coexisting with the ordered water monolayer termed an unexpected phenomenon of“water that does not wet a water monolayer”at room temperature has been found on several solid surfaces.Although the hydrogen bond saturation inside the monolayer can qualitatively describe this phenomenon,whether the Young-Dupre equation still holds under this unconventional wetting framework is still not answered.In this work,we have´calculated the contact angle values of the droplets as well as the work of adhesion between the droplets and the monolayer based on an extended phantom-wall method.The results show that similar to the conventional solid-liquid interface,classical Young-Dupre equation is also applicable for the interface of liquid water and ordered water monolayer.

关键词： wetting work of adhesion contact angle water

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First principles application for mechanical properties of Ti-doped W particles enhanced U matrix composite

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Rare Metals 2018年第9期37卷 815-822页

作者： Jian-Bo Qi Li-Li Ru Guang-Xin Wu Jie-Yu Zhang Kuo-Chih Chou State Key Laboratory of Advanced Special Steel Shanghai University Institute of Metallurgy China North Nuclear Fuel Co. Ltd Department of Physical Chemistry University of Science and Technology Beijing

The stability, bonding, work of adhesion and electronic structure of the U/W interface with and without Ti were investigated by first principles to explore the me- chanical properties of W particles enhanced U-Ti alloy matrix composite as a construction material. The calculated results indicate that the preferable orientation of the U/W interfacial structure is （001）U/（110）w crystallographic plane, Ti atoms originating from U slab are prone to diffuse into W slab through the interface, and additional Ti in U matrix is the stronger adhesion to W, with an ideal work of adhesion of 6.93 J.m-2 for U-Ti/W interface, relative to the value of 6.72 J.m-2 for clean U/W interface. The stronger adhesion performance is due to the increase in valence electron hybridization for U-Ti/W compared with U/W interface, as evidenced by the characteristic of the local density of states for the interfacial atoms.

关键词： First principles U/W interface Diffuse work of adhesion Electronic structure

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Measurement of the surface free energy for ceramic glazes

Measurement of the surface free energy for ceramic glazes

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2014中国功能材料科技与产业高层论坛

作者： WANG Lijuan LIANG Jinsheng ZHANG Yuedan LONG Siqi HU Shihao Institute of Power Source and Ecomaterials SciHebei University of Technology Key Laboratory of Special Functional Materials for Ecological Environment and Information Hebei University of TechnologyMinistry of Education Key Laboratory for New Type of Functional Materials in Hebei Province Hebei University of Technology

Contact angle data for sets of probe liquids allow the determination of components of solid surface energies which in turn can be used to calculate the work of adhesion of oil to the solid surface.There is much debate currently about the correct choice of the probe liquids and calculate method.The probe liquids and calculate method suitable for ceramic surface was decided in the paper.At the same time the influence of nano far-infrared materials（FIM）on the surface free energy of ceramic and adhension work of oil under water on the ceramic was investigated,which can estimate the cleanability of household porcelain.A surprising outcome of such studies is that 2 and 4wt%doping of FIM is beneficial for the increase of surface free energy,especially the polar component,,which led to the decrease of adhension work of oil to ceramic under water.

关键词： ceramic surface free energy work of adhesion nano far-infrared materials cleanability

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A comparative study on adhesion of Pt layers to the NiO(100) and IrO2(110) surfaces

A comparative study on adhesion of Pt layers to the NiO(100)...

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第十届全国计算(机)化学学术会议

作者：杨建辉李润伟陈亮中国科学院宁波材料技术与工程研究所

Pt/NiO films have been of intensive interest for applications in the resistance random access memory since NiO crystalline thin film has extraordinary repetitive resistance switching (RS) property.However,theⅠ-Ⅴcurves of Pt/NiO films are not stable enough for memory switching,which makes Pt/NiO films encounter difficulty in the practical device applications. Recently,Kim and coworkers reported that the stability of theⅠ-Ⅴcurves can be significantly improved by inserting thin IrO layers into the Pt/NiO interface.The thin IrO layer is able to greatly enhance the crystallinity of NiO phase.In fact,the Pt-oxide interfacial reaction has a strong impact on the RS process.Therefore,an atomistic understanding of the different nature of bonding of Pt layers to NiO and IrO surfaces is a key step toward exploring the underlying causes of these phenomena.However,to our best knowledge,there is limited study on such systems,especially the Pt/IrO interface. In the present study,we report a comparative study on the Pt/NiO and Pt/IrO interfaces from first principles.It is found that Pt layers can bind with the IrO surface much stronger than the NiO surface.The adhesion strength is determined by the Pt-O ionic and Pt-Ni(or Pt-Ir) metallic-covalent bonding.The Pt layers induce corrugation of the oxide surfaces and loosen the Ni-O(or Ir-O) bonding strength.The dissolution of Ni atoms into Pt slab appears to enhance the adhesion strength by forming stronger Ni-O bonds.Furthermore,the adhesion of IrO/NiO interface is also stronger than that of Pt/NiO.

关键词： Density functional theory interface work of adhesion

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