Molecular dynamics study of the mechanical characteristics of Ni/Cu bilayer using nanoindentation

<正>In the present work,a three-dimensional molecular dynamics simulation is carried out to perform the nanoindentation experiment on Ni single crystal.The substrate indenter system is modeled using hybrid interatomic potentials including the many-body potential embedded atom method(EAM),and two-body morse potential.To simulate the indentation process,a spherical indenter(diameter = 80 A,1 A=0.1 nm) is chosen.The results show that the mechanical behaviour of a monolithic Ni is not affected by crystalline orientation.To elucidate the effect of a heterogeneous interface, three bilayer interface systems are constructed,namely Ni(100)/Cu(111),Ni(110)/Cu(111),and Ni(111)/Cu(111).The simulations along these systems clearly describe that mechanical behaviour directly depends on the lattice mismatch. The interface with the smaller mismatch between the specified crystal planes is proved to be harder and vice versa.To describe the relationship between film thickness and interface effect,we choose various values of film thickness ranging from 20 A to 50 A to perform the nanoindentation experiment.It is observed that the interface is significant only for the relatively small thickness of film and the separation between interface and the indenter tip.It is shown that with the increase in film thickness,the mechanical behaviour of the film shifts more toward that of monolithic material.     

Interfacial electronic structure at a metal–phthalocyanine/graphene interface:Copper–phthalocyanine versus iron–phthalocyanine

The energy level alignment of CuPc and FePc on single-layer graphene/Ni(111)(SLG/Ni)substrate was investigated by using ultraviolet and X-ray photoelectron spectroscopy(UPS and XPS).The highest occupied molecular orbitals(HOMOs)in a thick layer of CuPc and FePc lie at 1.04 eV and 0.90 eV,respectively,below the Fermi level of the SLG/Ni substrate.Weak adsorbate–substrate interaction leads to negligible interfacial dipole at the CuPc/SLG/Ni interface,while a large interfacial dipole(0.20 eV)was observed in the case of FePc/SLG/Ni interface,due to strong adsorbate–substrate coupling.In addition,a new interfacial electronic feature was observed for the first time in the case of FePc on SLG/Ni substrate.This interfacial state can be attributed to a charge transfer from the SLG/Ni substrate to unoccupied orbitals of FePc.     

Manifestation of work function difference in high order Gundlach oscillation

Gundlach oscillation (or the standing-wave state) is a general phenomenon manifesting in the tunneling spectrum acquired from a metal surface using scanning tunneling spectroscopy. Previous studies relate the energy shift between peaks of the lowest-order Gundlach oscillation observed on the thin film and the metal substrate to the difference in their work functions. By observing Gundlach oscillations on Ag/Au(111), Ag/Cu(111), and Co/Cu(111) systems, we demonstrate that the work function difference is not the energy shift of the lowest order but the ones of higher order where a constant energy shift exhibits. Higher order Gundlach oscillations can thus be applied to determine the work function of thin metal films precisely.     

Calculation of the surface energy of fcc metals with modified embedded-atom method

The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, A1, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, A1, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data. For all fcc metals, as predicted, the close-packed (111) surface has the lowest surface energy. The surface energies for the other surfaces increase linearly with increasing angle between the surfaces (hkl) and (111). This can be used to estimate the relative values of the surface energy.     

Molecular dynamics study of plastic deformation mechanism in Cu/Ag multilayers

The plastic deformation mechanism of Cu/Ag multilayers is investigated by molecular dynamics(MD) simulation in a nanoindentation process. The result shows that due to the interface barrier, the dislocations pile-up at the interface and then the plastic deformation of the Ag matrix occurs due to the nucleation and emission of dislocations from the interface and the dislocation propagation through the interface. In addition, it is found that the incipient plastic deformation of Cu/Ag multilayers is postponed, compared with that of bulk single-crystal Cu. The plastic deformation of Cu/Ag multilayers is affected by the lattice mismatch more than by the difference in stacking fault energy(SFE) between Cu and Ag. The dislocation pile-up at the interface is determined by the obstruction of the mismatch dislocation network and the attraction of the image force. Furthermore, this work provides a basis for further understanding and tailoring metal multilayers with good mechanical properties, which may facilitate the design and development of multilayer materials with low cost production strategies.     

Microstructures and strengthening mechanisms of Cu/Ni/W nanolayered composites

Cu/Ni/W nanolayered composites with individual layer thickness ranging from 5?nm to 300?nm were prepared by a magnetron sputtering system. Microstructures and strength of the nanolayered composites were investigated by using the nanoindentation method combined with theoretical analysis. Microstructure characterization revealed that the Cu/Ni/W composite consists of a typical Cu/Ni coherent interface and Cu/W and Ni/W incoherent interfaces. Cu/Ni/W composites have an ultrahigh strength and a large strengthening ability compared with bi-constituent Cu–X (X?=?Ni, W, Au, Ag, Cr, Nb, etc.) nanolayered composites. Summarizing the present results and those reported in the literature, we systematically analyze the origin of the ultrahigh strength and its length scale dependence by taking into account the constituent layer properties, layer scales and heterogeneous layer/layer interface characteristics, including lattice and modulus mismatch as well as interface structure.     

The interplay between geometry,electronic structure,and reactivity of Cu-Ni bimetallic (111) surfaces

The mutual influence of surface geometry (e.g. lattice parameters, morphology) and electronic structure is discussed for Cu-Ni bimetallic (111) surfaces. It is found that on flat surfaces the electronic d-states of the adlayer experience very little influence from the substrate electronic structure which is due to their large separation in binding energies and the close match of Cu and Ni lattice constants. Using carbon monoxide and benzene as probe molecules, it is found that in most cases the reactivity of Cu or Ni adlayers is very similar to the corresponding (111) single crystal surfaces. Exceptions are the adsorption of CO on submonolayers of Cu on Ni(111) and the dissociation of benzene on Ni/Cu(111) which is very different from Ni(111). These differences are related to geometric factors influencing the adsorption on these surfaces. Received: 26 August 2002 / Accepted: 4 September 2002 / Published online: 5 February 2003 RID="*" ID="*"Corresponding author. Fax: +44-1223/76-2829, E-mail: gh10009@cam.ac.uk [+1pt] Present address: University of Cambridge, Lensfield Road, Department of Chemistry, Cambridge CB2 1EW, UK     

Interface effect between blue phosphorus and metals

The contacted properties of metal substrates with single layer (monolayer) blue phosphorus are calculated by first principles. We analyze the charge transfer, atomic orbital overlap, electronic properties and potential barrier at the interface of metal contacted blue phosphorene (BuleP) to understand how to effectively inject electrons from the metal into the contacted blue phosphorus. We inquire into interfacial effect of blue phosphorene directly in contact with five representative metallic substrates – Au (111), Ag(111), Al(111), Co(111) and Sc(0001), which are having minimal lattice mismatch with the BlueP. We find that the contact properties of these five metals are ohmic contact and schottky contact. Of the five different contact metals, Co-BlueP heterojunction has the best electrical conductivity. The lower SBH in the Al contact can also lead to a good substrate for a Schottky contact for the heterojunction. These results can provide guidance for the future design of BlueP-based electronic devices and for the exploration of new low-dimensional semiconductor transport processes.     

Exploring magnetic properties of ultrathin epitaxial magnetic structures using magneto-optical techniques

We describe magneto-optic Kerr effect studies of ultrathin Fe and Ni films on single crystal surfaces of Ag and Cu. Monolayer Fe films on Ag(100) exhibit the theoretically predicted spin-orbit anisotropy, but also yield some interesting discrepancies between behavior predicted by Kerr effect and by spin-polarized photoemission experiments. Layer-dependent studies of the magnetic moment of Ni on Ag(111) and Ag(100) suggest sp-d hybridization effects quench the first layer magnetic moment on Ag(111) but not on Ag(100). Temperature dependent studies of thin film magnetization obtained from Kerr effect measurements yield thickness dependent Curie temperatures, and critical exponents for several thin film systems.     

Adsorbed layers on Au(111) — The inelastic transitions

Measurements have been made of the inelastic energy changes between layers of inert gases adsorbed on Au(111) and He atoms. The monolayers appear to show dispersionless effects while, as the layers build up in thickness, and screen the stronger forces between the He and Au(111), the vibrational modes soften. A seven layer film clearly shows dispersion. The holding potential for Au surfaces is predicted to be larger than for Ag and Cu both of which are quite similar. Comparisons between the lowest energy transition in a monolayer on Au(111) and other faces of Ag and Cu are made.     

Dislocation transmission across the Cu/Ni interface: a hybrid atomistic–continuum study

The strengthening mechanisms in bimetallic Cu/Ni thin layers are investigated using a hybrid approach that links the parametric dislocation dynamics method with ab initio calculations. The hybrid approach is an extension of the Peierls–Nabarro (PN) model to bimaterials, where the dislocation spreading over the interface is explicitly accounted for. The model takes into account all three components of atomic displacements of the dislocation and utilizes the entire generalized stacking fault energy surface (GSFS) to capture the essential features of dislocation core structure. Both coherent and incoherent interfaces are considered and the lattice resistance of dislocation motion is estimated through the ab initio-determined GSFS. The effects of the mismatch in the elastic properties, GSFS and lattice parameters on the spreading of the dislocation onto the interface and the transmission across the interface are studied in detail. The hybrid model shows that the dislocation dissociates into partials in both Cu and Ni, and the dislocation core is squeezed near the interface facilitating the spreading process, and leaving an interfacial ledge. The competition of dislocation spreading and transmission depends on the characteristics of the GSFS of the interface. The strength of the bimaterial can be greatly enhanced by the spreading of the glide dislocation, and also increased by the pre-existence of misfit dislocations. In contrast to other available PN models, dislocation core spreading in the two dissimilar materials and on their common interface must be simultaneously considered because of the significant effects on the transmission stress.     

Solid/liquid interfacial free energies in binary systems

The interfacial segregation and the free energy of segregation for solid/liquid interfaces between binary solutions are computed for the (111) boundary of face-centered-cubic crystals. A lattice-liquid interfacial model and pair-bonded regular solution model are employed in the treatment with an accommodation for liquid interfacial entropy. It is concluded that the zone of compositional transition across the interface is generally a few atomic layers in width and is moderately narrower for ideal solutions. The free energy of the segregated interface depends primarily upon the solid composition and the heats of fusion of the component atoms, the composition difference of the solutions, and the difference of the heats of mixing of the solutions. Master plots are presented for predicting the segregation and interfacial free energies in general binary systems.     

Low-temperature deposition of L10 FePt films for ultra-high density magnetic recording

A method based on strain-induced phase transformation was used to lower the ordering temperature of FePt films. The strain resulted from the lattice mismatch between the FePt film and the substrate or underlayer favored the ordering. The relationships between the lattice mismatch, the ordering of FePt film, and the corresponding magnetic anisotropic constant were investigated. A critical lattice mismatch near 6.33% was believed to be most suitable for improving the chemical ordering of the FePt films. CrX (X=Ru, Mo, W, Ti) alloys with (2 0 0) texture was used to control the easy axis and ordering temperature of FePt films on glass substrate. Large uniaxial anisotropy constant K_u?1×10⁷ erg/cm³, good magnetic squareness (∼1) and FePt(0 0 1) texture (rocking curve −5°) were obtained at the temperature T_s?250 °C when using CrRu underlayer. The diffusion from overlying layers of Ag and Cu and an inserted Ag pinning layer were effective in reducing the exchange decoupling and changing the magnetization reversal. The media noise was effectively reduced and the SNR was remarkably enhanced when a 2 nm Ag was inserted.     

Electronic states of moiré modulated Cu films

We examined by low-energy electron diffraction and scanning tunneling microscopy the surface of thin Cu films on Pt(111). The Cu/Pt lattice mismatch induces a moiré modulation for films from 3 to about 10?ML thickness. We used angle-resolved photoemission spectroscopy to examine the effects of this structural modulation on the electronic states of the system. A series of hexagonal- and trigonal-like constant energy contours is found in the proximity of the Cu(111) zone boundaries. These electronic patterns are generated by Cu sp-quantum well state replicas, originating from multiple points of the reciprocal lattice associated with the moiré superstructure. Layer-dependent strain relaxation and hybridization with the substrate bands concur to determine the dispersion and energy position of the Cu Shockley surface state.     

Density functional theory calculation of platinum surface segregation energy in Pt3Ni (111) surface doped with a third transition metal

We have used density functional theory method to calculate the Pt surface segregation energy in the Pt₃Ni (111) surface doped with a third transition metal M and thus investigated the influence of component M on the extent of Pt segregation to the outermost layer of these Pt₃Ni/M (111) surface. As a third component in the Pt₃Ni/M (111) surface, V, Fe, Co, Mo, Tc, Ru, W, Re, Os, and Ir were predicted to lead to even more negative Pt surface segregation energies than that in the based Pt₃Ni (111) surface; Ti, Cr, Mn, Cu, Zr, Nb, Rh, Hf, and Ta would still retain the preference of Pt segregation to the surface but with less extent than the replaced Ni, while Pd, Ag, and Au would completely suppress the Pt segregation to the Pt₃Ni/M (111) surfaces. Furthermore, we examined the relation between the Pt surface segregation energy in the Pt₃Ni/M (111) surfaces and the material properties (lattice parameter, heat of solution, and Pt surface segregation energy) of binary alloys Pt₃M. It was found that the surface energy effect, strain effect, and heat of solution effect induced by the doped element M would collectively affect the Pt surface segregation energy in the Pt₃Ni/M (111) surfaces.     

Atomistic study of deposition process of Al thin film on Cu substrate

In this paper we report molecular dynamics based atomistic simulations of deposition process of Al atoms onto Cu substrate and following nanoindentation process on that nanostructured material. Effects of incident energy on the morphology of deposited thin film and mechanical property of this nanostructured material are emphasized. The results reveal that the morphology of growing film is layer-by-layer-like at incident energy of 0.1-10 eV. The epitaxy mode of film growth is observed at incident energy below 1 eV, but film-mixing mode commences when incident energy increase to 10 eV accompanying with increased disorder of film structure, which improves quality of deposited thin film. Following indentation studies indicate deposited thin films pose lower stiffness than single crystal Al due to considerable amount of defects existed in them, but Cu substrate is strengthened by the interface generated from lattice mismatch between deposited Al thin film and Cu substrate.     

The 4:5 Si-to-SiC atomic lattice matching interfaces in the system of Si(111) heteroepitaxially grown on 6H-SiC(001) substrates

Corresponding lattice planes of 4:5 Si-to-SiC atomic matching structures are observed at the Si(111)/6H-SiC(001) interface. The periodical Si/SiC interface structure is further illustrated and characterized by an atomic model derived from experiment results. It is discovered that there is a minor lattice mismatch of 0.26% in the structure. Moreover, the atomic structure of the interface and its stability are energetically investigated by molecular dynamics simulations. The results demonstrate that the atomic relaxations caused by lattice mismatch are slight to the growth of a perfect crystalline Si film and the interfaces are quite stable with the formation energy of ?22.452 eV.     

Metallic thin film growth on vicinal Cu substrates

In this study we have investigated the heteroepitaxial growth of nickel and silver on vicinal copper substrates. Nickel was deposited onto a (211) substrate. The low lattice mismatch between copper and nickel of 2.5% enables epitaxial bidimensional growth in the substrate's orientation, where the strain can be accommodated in the overlaying film. On the contrary, copper and silver have a much larger mismatch of about 13% which usually cannot be accommodated in the film. In general, Ag is known to form alloys or to induce faceting on a stepped Cu surfaces. Here, silver was deposited onto a Cu(311) facet covered with a monatomic layer of NaCl. For the first time we show that Ag can be grown as ultrathin film in the substrates's orientation on a stepped surface using NaCl as a novel surfactant material.