Thermal conduction across the one-dimensional interface between a MoS<Subscript>2</Subscript> monolayer and metal electrode

The thermal conductance across the one-dimensional (1D) interface between a MoS2 monolayer and Au electrode (edge-contact) has been investigated using molecular dynamics simulations.Although the thermal conductivity of monolayer MoS2 is 2-3 orders of magnitude lower than that of graphene,the covalent bonds formed at the interface enable interfacial thermal conductance (ITC) that is comparable to that of a graphene-metal interface.Each covalent bond at the interface serves as an independent channel for thermal conduction,allowing ITC to be tuned linearly by changing the interfacial bond density (controlling S vacandes).In addition,different Au surfaces form different bonding configurations,causing large ITC variations.Interestingly,the S vacancies in the central region of MoS2 only slightly affect the ITC,which can be explained by a mismatch of the phonon vibration spectra.Further,at room temperature,ITC is primarily dominated by phonon transport,and electron-phonon coupling plays a negligible role.These results not only shed light on the phonon transport mechanisms across 1D metal-MoS2 interfaces,but also provide guidelines for the design and optimization of such interfaces for thermal management in MoS2-based electronicdevices.     

Methylammonium cation deficient surface for enhanced binding stability at TiO<Subscript>2</Subscript>/CH<Subscript>3</Subscript>NH<Subscript>3</Subscript>PbI<Subscript>3</Subscript> interface

Heterojunction interfaces in perovskite solar cells play an important role in enhancing their photoelectric properties and stability.Till date,the precise lattice arrangement at TiO2/CH3NH3PbI3 heterojunction interfaces has not been investigated clearly.Here,we examined a TiO2/CH3NH3PbI3 interface and found that a heavy atomic layer exists in such interfaces,which is attributed to the vacancies of methylammonium (MA) cation groups.Further,first-principles calculation results suggested that an MA cation-deficient surface structure is beneficial for a strong heterogeneous binding between TiO2 and CH3NH3PbI3 to enhance the interface stability.Our research is helpful for further understanding the detailed interface atom arrangements and provides references for interfacial modification in perovskite solar cells.     

Faceted Kurdjumov-Sachs interface-induced slip continuity in the eutectic high-entropy alloy,AlCoCrFeNi_(2.1)

Recently,the eutectic high-entropy alloy(EHEA),AlCoCrFeNi_2.1,can reach a good balance of strength and ductility.The dual-phase alloy exhibits a eutectic lamellar microstructure with large numbers of interfaces.However,the role of the interfaces in plastic deformation have not been revealed deeply.In the present work,the orientation relationship(OR)of the interfaces has been clarified as the Kurdjumov-Sachs(KS)interfaces presenting〈111〉_B2 〈110〉_FCCand {110} _B2{111}_FCC independent of their morphologies.There exist three kinds of interfaces in the EHEA,namely,The dominating interface and the secondary interface are both non-slip planes and atomistic-scale faceted,facilitating the nucleation and slip transmission of the dislocations.The formation mechanism of the preferred interfaces is revealed using the atomistic geometrical analysis according to the criteria of the low interfacial energy based on the coincidence-site lattice(CSL)theory.In particular,the ductility of the dual-phase alloy originates from the KS interface-induced slip continuity across interfaces,which provides a high slip-transfer geometric factor.Moreover,the strengthening effect can be attributed to the interface resistance for the dislocation transmission due to the mismatches of the moduli and lattice parameters at the interfaces.     

Exploring water and ion transport process at silicone/copper interfaces using in-situ electrochemical and Kelvin probe approaches

In general,packaging materials which encapsulate light emitting diodes(LEDs)and microelectronic devices offer barrier protection against several environmental hazards such as water and ionic contaminants.However,these encapsulants may provide pathways for water and ionic contaminants to reach the metal/polymer interfaces and provoke local corrosion of electronics,which is a major reliability concern for polymer encapsulated LEDs and microelectronics.As the water and corrosive constituents play a crucial role in their reliability,water uptake kinetics,interfacial ion transport and delamination behaviour of silicone coated copper model system,mimicking a typical microelectronics packaging system,is explored in the present work.Electrochemical impedance spectroscopy(EIS)integrated with attenuated total reflection Fourier transform infrared(ATR-FTIR)spectroscopy studies revealed that water diffusion inside the silicone network is Fickian in nature and the evolution of the observed time constants are related to the diffusion and interfacial reactions.A decrease of impedance magnitude with time was observed in EIS measurements concurrently with water absorption bands shifting towards lower wavenumber in ATR-FTIR measurements,implying the growth of strong hydrogen bonding between water molecules and the silicone network.The estimated diffusion constant of water using the capacitance method was in the order of 7×10^-12m²s^-1and the water absorption volume fraction was in the range of 0%to 0.30%.Scanning Kelvin probe studies elucidated the ion transport process occurring at the silicone/copper interface in a humid atmosphere.The interfacial ion transport process is controlled by the interfacial electrochemical reactions at the cathodic delamination front and the estimated average delamination rate is 0.43 mm h^-1/2.This work demonstrates that exploring ion and water transport in the silicone coating and along the silicone/copper interface is of pivotal importance as part of a detailed reliability assessment of the polymer encapsulated LEDs and microelectronics.     

Interfacial dislocations dominated lateral growth of long-period stacking ordered phase in Mg alloys

Understanding the interface between strengthening precipitates and matrix in alloys, especially at the atomic level, is a critical issue for tailoring the precipitate strengthening to achieve desired mechanical properties. Using high-resolution scanning transmission electron microscopy, we here clarify the semicoherent interfaces between the matrix and long-period stacking ordered(LPSO) phases, including 18 R and 14 H, in Mg–Zn–Y alloys. The LPSO/Mg interface features the unique configuration of the Shockley partial dislocations, which produces a near zero macroscopic strain because the net Burgers vectors equal zero. The 18 R/Mg interface characterizes a dissociated structure that can be described as a narrow slab of 54 R. There are two dislocation arrays accompanied to the 18 R/54 R and 54 R/Mg interface, resulting a slight deviation(about 2.3°). The 14 R/Mg interface exhibits the dislocation pairs associated with solute atoms. We further evaluate the stability and morphology of the corresponding interfaces based on elastic interaction, via calculating the mutual strong interactions between dislocation arrays, as well as that between the dislocations and solute atoms. The synchronized migration of interfacial dislocations and solute atoms, like move-drag behavior, dominates the lateral growth of LPSO phases in Mg alloys.     

Fibroblast Adhesion and Proliferation on a New β Type Ti-39Nb-13Ta-4.6Zr Alloy for Biomedical Application

Cell attachment and spreading on Ti-based alloy surfaces is a major parameter in implant technology. Ti-39Nb-13Ta-4.6Zr alloy is a new β type Ti alloy developed for biomedical application. This alloy has low modulus and high strength, which indicates that it can be used for medical purposes such as surgical implants. To evaluate the biocompatibility and effects of the surface morphology of Ti-39Nb-13Ta-4.6Zr on the cellular behaviour, the adhesion and proliferation of rat gingival fibroblasts were studied with substrates having different surface roughness and the results were also compared with commercial pure titanium and Ti-6Al-4V. The results indicate that fibroblast shows similar adhesion and proliferation on the smooth surfaces of commercial pure titanium （Cp Ti）, Ti-39Nb-13Ta-4.6Zr, and Ti-6Al-4V, suggesting that Ti-39Nb-13Ta-4.6Zr has similar biocompatibility to Cp Ti and Ti-6Al-4V. The fibroblast adhesion and spreading was lower on rough surfaces of Cp Ti, Ti-39Nb-13Ta-4.6Zr and Ti-6Al-4V than on smooth ones. Surface roughness appeared to be a dominant factor that determines the fibroblast adhesion and proliferation.     

First-principles Study on the Ductility Effect of Zirconium and Its Distinct Behavior from Boron to Restrain Hydrogen-induced Embrittlement in Ni-Ni3Al Alloys

By studying a cluster model containing Ni region （phase）, NiaAI region （phase） and Ni/Ni3Al region （interface） with a first-principles method, the occupation behavior and the ductility effect of zirconium in a Ni-Ni3Al system were investigated. It is found that zirconium has a stronger segregation tendency to Ni region than to Ni3Al region. The bond order analyses based on Rice-Wang model and the maximum theoretical shear stress model, however, show that zirconium has different degrees of ductility effect in these three regions, which originates from its different ability to increase the Griffith work of interracial cleavage 2γint and to decrease the maximum theoretical shear stress τmax. In addition, it is revealed in this paper that the distinct behavior of zirconium from boron to restrain hydrogen-induced embrittlement can be attributed to their different influences on the crystalline and electronic structures in Ni-Ni3Al alloys.     

Molecular Dynamics Study on Interfacial Energy and Atomic Structure of Ag/Ni and Cu/Ni Heterophase System

The results of molecular dynamics calculations on the interfacial energies and atomic structures of Ag/Ni and Cu/Ni interfaces are presented. Calculation on Ag/Ni interfaces with low-index planes shows that those containing the (111) plane have the lowest energies, which is in agreement with the experiments. Comparing surface energy with interfacial energy, it is found the order of the interfacial energies of Ag/Ni and Cu/Ni containing the planes fall in the same order as solid-vapor surface energies of Ag, Cu and Ni. In this MD simulation, the relaxed atomic structure and dislocation network of (110)Ag||(110)Ni interface are coincident to HREM observations.     

Surface Modification of α-Fe Metal Particles by Chemical Surface Coating

The structure of α-Fe metal magnetic recording particles coated with silane coupling agents have been studied by TEM, FT-IR, EXAFS, Mossbauer. The results show that a close, uniform, firm and ultra thin layer, which is beneficial to the magnetic and chemical stability, has been formed by the cross-linked chemical bond Si-O-Si. And the organic molecule has chemically bonded to the particle surface, which has greatly affected the surface Fe atom electronic structure. Furthermore, the covalent bond between metal particle surface and organic molecule has obvious effect on the near edge structure of the surface Fe atoms.     

Low contact resistivity and long-term thermal stability of Nb_(0.8)Ti_(0.2)FeSb/Ti thermoelectric junction

Although half-Heusler compounds are quite promising for thermoelectric power generation, there is only limited research on the interfacial structure between metal electrode and half-Heusler compounds for device applications. This work reports on the characteristics of Nb_(0.8)Ti_(0.2)Fe Sb/Ti junction and its evolution behavior during 973 K. The Nb_(0.8)Ti_(0.2)Fe Sb/Ti interface consists of one Ti_(0.9)Fe_(0.1) layer and one Fe-poor layer.There is an Ohmic contact and a low contact resistivity(0.15■ cm~(-2)) in this junction, on account of the matching of working functions between Nb_(0.8)Ti_(0.2)Fe Sb and Ti_(0.9)Fe_(0.1) interlayer. The high doping of Ti high carrier concentration in Nb Fe Sb matrix leads to a high carrier concentration, which results in inducing a large tunneling current at this interface. After aging treatment at 973 K, the Fe-poor layer and the Ti0.9 Fe0.1 layer continues to expand, resulting in the increase of the thickness of the interfacial layer and the contact resistivity. The interfacial electrical is only 1.9■cm~(-2) after 25 days' aging. The thickness of the interface layer has a good linear relation with the square root of aging time, which firmly indicates that the growth of the layer is determined by mutual diffusion of Fe and Ti atoms across the interface. The low contract resistivity and long-time thermal stability demonstrate the great potential of Nb_(0.8)Ti_(0.2)Fe Sb/Ti thermoelectric junction in high efficiency half-Heusler TE devices.     

Ab initio investigation of Al/Mo2B interfacial adhesion

First-principles calculations were performed to study the adhesion and the interfacial electronic structure of aluminum/molybdenum semi-boride (Al/Mo₂B) interface. The work of adhesion (W_ad) was calculated for both terminations of the Mo₂B surface and it was found that Mo-terminated has larger W_ad than the B-terminated one. It was shown that interfacial Al and B atoms form polar covalent bonds, while bonding of interfacial Al and Mo atoms mainly presents metallic character.     

钒微合金钢中α-Fe/V4C3界面结构与稳定性的第一性原理计算

为了探讨α-Fe/V₄C₃的界面稳定性,利用第一性原理平面波赝势方法优化(100)_α-Fe/(100)_V4C3三种不同原子堆积序列(Fe-on-C,Fe-on-V和Bridge)的界面构型。通过界面分离功分析α-Fe/V₄C₃界面的结构稳定性,计算三种构型的界面分离功分别为4.29,1.43,2.70 eV,分离功越大表明界面稳定性越强,在α-Fe中析出的V₄C₃主要以Fe-on-C构型存在,其界面稳定性最强。通过态密度,差分电荷密度和电子局域化函数研究α-Fe/V₄C₃的电子结构性质。结果表明：在Fe-on-C构型中,界面处Fe原子存在电荷贫化区,丢失的电荷转移到界面处,由于C原子具有强电负性,在界面处形成较强的混合离子/共价键,并且Fe和C原子的键合作用明显强于Fe和V原子。通过总态密度和分波态密度发现,Fe-d轨道与C-p轨道在－4.5~－2.5 eV的区域内发生电子轨道杂化,形成Fe—C共价键。     

基于第一性原理的α-Fe(001)/Mo2FeB2(001)界面性能的研究

采用第一性原理方法,研究了α-Fe(001)/Mo_2FeB_2(001)界面性能。建立了4种不同的原子堆垛方式界面模型,计算了其界面粘附功、界面结合能和断裂功。结果表明,以空心位置堆垛的Fe终端界面性能最稳定,而顶部位置的Fe+B终端界面性能最不稳定,两者的裂纹断裂均趋向于发生在基体相或硬质相内。在此基础上,进一步分析了空心位置Fe终端界面模型和顶部位置Fe+B终端界面模型的电子结构,电荷差分密度图显示在空心位置的Fe终端界面系统中,界面处Fe原子与Fe原子间形成金属键,界面处Fe原子与Mo原子间形成金属键。在顶部位置的Fe+B终端界面系统中,界面处的Fe原子与B原子间形成共价键,但界面强度比空心位置的Fe终端界面系统低。分态密度显示界面处原子间重新排列,发生杂化,形成共价键,揭示了界面成键特性。     

Structural and electronic impact of SrTiO3 substrate on TiO2 thin films

We demonstrate that the atomic structures, electronic states, and bonding nature of the interface between SrTiO₃ substrate and anatase TiO₂ thin films could be related and technologically manipulated at the atomic level. Applying advanced transmission electron microscopy, the grown anatase TiO₂ thin films are found to make a clean and direct contact to the SrTiO₃ substrates in an epitaxial, coherent, and atomically abrupt way. The atomic-resolution microscopic images reveal that the interface comprises SrO-terminated SrTiO₃ and Ti-terminated TiO₂ with the interfacial Ti of TiO₂ sitting above the hollow site, which is confirmed theoretically to be the most energetically favorable. Quantitatively, the first-principles calculations predict that the oxygen sublattice at the interface undergoes a notable reconstruction, i.e., the interfacial O atoms of TiO₂ are displaced largely toward the SrO plane of the SrTiO₃, flattening the originally zigzag TiO₂ atomic chains. Consequently, the interfacial layers suffer a remarkable modification in the charge accumulation and also a deviation in the density of states from their bulk counterparts, indicating that the substrate can have an impact on the deposited thin films electronically. Using several analytic methods, the SrTiO₃/TiO₂ interface is found to take on a metallic nature, and the interfacial bonding is determined to be of a mixed covalent and ionic character. This combined experimental and theoretical investigation gains insight into the complex atomic and electronic structures of the buried interface, which are fundamental for relating the atomic-scale structures to their properties on a quantum level.     

Nature of interfacial interaction mechanisms between polyacrylic acid macromolecules and oxide metal surfaces

The mechanism for the adhesion of polyacrylic acid (PAA) coatings to oxidized metal surfaces has been studied. The work entailed studies of the mechanical and chemical interactions occurring at the interfaces between PAA polyelectrolyte macromolecules and iron (III) orthophosphate dihydrate or zinc phosphate hydrate (hopeite) crystalline films that were deposited on the metal surfaces. With respect to mechanical interactions, it was determined that the surface topography of the highly crystallized hopeite layers consisted of an open microstructure. This resulted in enhanced wettability of the oxide film by the polyelectrolyte macromolecules, thereby increasing the mechanical interlocking bond forces. Studies of the interfacial chemical reactions indicated that the conformation changes in the PAA macromolecules relate directly to the frequency of the magnitude of acid-base and divalent metallic ion crosslinking interactions between the proton-donating pendent COOH groups in PAA molecules and polar OH groups at hydrated oxide surface sites. Namely, the presence of numerous free nucleophilic ions existing on the deposited oxide film leads to a substantial increase in the coil-up and entanglement macromolecule density. These entangled complex macromolecules at the interfaces result in a decrease in the degree of chemisorption at the oxide film surfaces, whereas regularly oriented COOH groups produce strong interfacial chemisorption with the polar OH groups. Since the polyelectrolyte macromolecules have hydrophilic pendent COOH groups, the polymer structure which appears best for use as an adhesive and coating should have only enough hydrophilic COOH groups to occupy all available polar OH groups at the oxide metal surface sites.     

MoS<Subscript>2</Subscript>-graphene in-plane contact for high interfacial thermal conduction

Recent studies have indicated that two-dimensional (2D) MoS₂ exhibits low in-plane and inter-plane thermal conductivities. This poses a significant challenge to heat management in MoS₂-based electronic devices. To address this challenge, we have designed MoS₂-graphene interfaces that fully utilize graphene, a 2D material that exhibits very high thermal conductivity. First, we performed ab initio atomistic simulations to understand bonding and structural stability at the interfaces. The interfaces that we designed, which were connected via strong covalent bonds between Mo and C atoms, were energetically stable. We then performed molecular dynamics simulations to investigate interfacial thermal conductance in these materials. Surprisingly, the interfacial thermal conductance was high and comparable to those of covalently bonded graphene-metal interfaces. Importantly, each interfacial Mo–C bond served as an independent thermal channel, enabling modulation of the interfacial thermal conductance by controlling the Mo vacancy concentration at the interface. The present work provides a viable heat management strategy for MoS₂-based electronic devices.

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Multiscale Soft–Hard Interface Design for Flexible Hybrid Electronics

Emerging next-generation soft electronics will require versatile properties functioning under mechanical compliance, which will involve the use of different types of materials. As a result, control over material interfaces (particularly soft/hard interfaces) has become crucial and is now attracting intensive worldwide research efforts. A series of material and structural interface designs has been devised to improve interfacial adhesion, preventing failure of electromechanical properties under mechanical deformation. Herein, different soft/hard interface design strategies at multiple length scales in the context of flexible hybrid electronics are reviewed. The crucial role of soft ligands and/or polymers in controlling the morphologies of active nanomaterials and stabilizing them is discussed, with a focus on understanding the soft/hard interface at the atomic/molecular scale. Larger nanoscopic and microscopic levels are also discussed, to scrutinize viable intrinsic and extrinsic interfacial designs with the purpose of promoting adhesion, stretchability, and durability. Furthermore, the macroscopic device/human interface as it relates to real-world applications is analyzed. Finally, a perspective on the current challenges and future opportunities in the development of truly seamlessly integrated soft wearable electronic systems is presented.     

聚合物改性砂浆界面粘接特性的研究

根据聚合物改性砂浆不同的界面破坏形式,提出了表征界面粘接特性的内聚强度和界面结合强度概念,并通过二者的总体宏现效应-粘接强度试验探讨了乙烯-醋酸乙酸共聚物、双级配填料和水泥对砂浆内聚强度和界面结合强度的影响.试验表明,在本试验务件下乙烯-醋酸乙酸共聚物的最佳掺量范围为1.5%～3.5%.当聚合物掺量低于3.5%时,随着聚合物掺量的增加,聚合物改性砂浆的粘接强度增大,破坏形式为内聚破坏;当聚合物掺量高于3.5%时,聚合物改性砂浆界面的结合强度降低,导致粘接强度降低,破坏形式为界面破坏.具有合适配比的双级配填料可增强砂浆粘接强度,但大粒径填料的增加会降低砂浆与基材界面的结合强度,导致砂浆的粘接强度降低,在本试验条件下填料A/填料B的比例取1:2为宜.聚合物改性砂浆的粘接强度随水泥掺量的增加而增大,并在掺量为30%时出现拐点,故在本试验条件下水泥掺量取30%较佳.     

不连续界面相Al4C3对SiC/Al复合材料界面结合影响的第一性原理及实验

采用密度泛函理论的第一性原理及实验相结合的方法,探讨了不连续界面相Al₄C₃对SiC/Al复合材料界面结合的影响,并与无界面新相生成时进行对比。研究表明,当Al(111)表面吸附C原子时,在Bridge位置上吸附C原子最为稳定;随着C覆盖率的增加,C原子吸附能逐渐减小;当界面相呈不连续分布时,界面由原来的SiC/Al转变为(SiC+Al₄C₃)/Al,界面黏着功由原来的0.851 J/m2增加至1.231 J/m2,这主要由于当C原子在Al表面吸附时,C原子和Al原子间形成共价键和离子键,且与界面处的Si原子也形成共价键,从而促进界面结合。利用第一性原理计算的SiC/Al和(SiC+Al₄C₃)/Al体系黏着功与实验值较为接近,且变化规律相同,具有较高的参考价值。