Mechanical, Electrical, and Magnetic Properties of Ni Nanocontacts

The dynamic deformation upon stretching of Ni nanowires as those formed with mechanically controllable break junctions or with a scanning tunneling microscope is studied both experimentally and theoretically. Molecular dynamics simulations of the breaking process are performed. In addition, and in order to compare with experiments, we also compute the transport properties in the last stages before failure using the first-principles implementation of Landauer's formalism included in our transport package ALACANT.Comment: 5 pages, 6 figure

Modeling contact formation between atomic-sized gold tips via molecular dynamics

The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These instruments routinely measure the conductance across the nano-sized electrodes as they are brought into contact and separated, permitting conductance traces to be recorded that are plots of conductance versus the distance between the electrodes. One interesting feature of the conductance traces is that for some metals and geometric configurations a jump in the value of the conductance is observed right before contact between the electrodes, a phenomenon known as jump-to-contact. This paper considers, from a computational point of view, the dynamics of contact between two gold nano-electrodes. Repeated indentation of the two surfaces on each other is performed in two crystallographic orientations of face-centred cubic gold, namely (001) and (111). Ultimately, the intention is to identify the structures at the atomic level at the moment of first contact between the surfaces, since the value of the conductance is related to the minimum cross-section in the contact region. Conductance values obtained in this way are determined using first principles electronic transport calculations, with atomic configurations taken from the molecular dynamics simulations serving as input structures.Comment: 6 pages, 4 figures, conference submissio

Formation of a Metallic Contact: Jump to Contact Revisited

The transition from tunneling to metallic contact between two surfaces does not always involve a jump, but can be smooth. We have observed that the configuration and material composition of the electrodes before contact largely determines the presence or absence of a jump. Moreover, when jumps are found preferential values of conductance have been identified. Through combination of experiments, molecular dynamics, and first-principles transport calculations these conductance values are identified with atomic contacts of either monomers, dimers or double-bond contacts.Comment: 4 pages, 5 figure

Surface effects and statistical laws of defects in primary radiation damage : Tungsten vs. iron

We have investigated the effect of surfaces on the statistics of primary radiation damage, comparing defect production in the bcc metals iron (Fe) and tungsten (W). Through molecular dynamics simulations of collision cascades we show that vacancy as well as interstitial cluster sizes follow scaling laws in both bulk and thin foils in these materials. The slope of the vacancy cluster size distribution in Fe is clearly affected by the surface in thin foil irradiation, while in W mainly the overall frequency is affected. Furthermore, the slopes of the power law distributions in bulk Fe are markedly different from those in W. The distinct behaviour of the statistical distributions uncovers different defect production mechanisms effective in the two materials, and provides insight into the underlying reasons for the differing behaviour observed in TEM experiments of lowdose ion irradiation in these metals. Copyright (C) EPLA, 2016Peer reviewe

Mechanical annealing of metallic electrodes at the atomic scale

The process of creating an atomically defined and robust metallic tip is described and quantified using measurements of contact conductance between gold electrodes and numerical simulations. Our experiments show how the same conductance behavior can be obtained for hundreds of cycles of formation and rupture of the nanocontact by limiting the indentation depth between the two electrodes up to a conductance value of approximately $5G_{0}$ in the case of gold. This phenomenon is rationalized using molecular dynamics simulations together with density functional theory transport calculations which show how, after repeated indentations (mechanical annealing), the two metallic electrodes are shaped into tips of reproducible structure. These results provide a crucial insight into fundamental aspects relevant to nano-tribology or scanning probe microscopies

Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers

We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals Interactions, we obtain the activation barriers involved in the desorption and migration processes of a single H atom. These barriers, along with attempt rates and the energetics of H pairs, are used as input parameters in kinetic Monte Carlo simulations to study the time evolution of an initial random distribution of adsorbed H atoms. The simulations reveal that, at room temperature, H atoms occupy only one sublattice before they completely desorb or form clusters. This sublattice selectivity in the distribution of H atoms may last for sufficiently long periods of time upon lowering the temperature down to 0 ◦C. The final fate of the H atoms, namely, desorption or cluster formation, depends on the actual relative values of the activation barriers which can be tuned by doping. In some cases, a sublattice selectivity can be obtained for periods of time experimentally relevant even at room temperature. This result shows the possibility for observation and applications of the ferromagnetic state associated with such distributionThis work was supported by MINECO under Grant Nos. FIS2013-47328 and FIS2012-37549, by CAM under Grant Nos. S2013/MIT-3007, P2013/MIT-2850, and by Generalitat Valenciana under Grant PROMETEO/2012/01

Controlled rippling of graphene via irradiation and applied strain modify its mechanical properties: a nanoindentation simulation study

Ripples, present in free standing graphene, have an important influence in the mechanical behavior of this two-dimensional material. In this work we show through nanoindentation simulations, how out-of-plane displacements can be modified by strain resulting in softening of the membrane under compression and stiffening under tension. Irradiation also induces changes in the mechanical properties of graphene. Interestingly, compressed samples, irradiated at low doses are stiffened by the irradiation while samples under tensile strain do not show significant changes in their mechanical properties. These simulations indicate that vacancies, produced by the energetic ions, cannot be the ones directly responsible for this behavior. However, changes in roughness induced by the momentum transferred from the energetic ions to the membrane, can explain these differences. These results provide an alternative explanation to recent experimental observations of stiffening of graphene under low dose irradiation, as well as paths to tailor the mechanical properties of this material via applied strain and irradiation.This work is supported by the Generalitat Valenciana through grant reference PROMETEO2012/011 and the Spanish government through grant FIS2010-21883. CJR and EMB thanks support from SeCTyP-UNCuyo grant M003, and ANPCyT grant PICT-2014-0696. CJR thanks CONICET and the 310 Group at FCEN-UNCuyo

Dynamic bonding of metallic nanocontacts: Insights from experiments and atomistic simulations

The conductance across an atomically narrow metallic contact can be measured by using scanning tunneling microscopy. In certain situations, a jump in the conductance is observed right at the point of contact between the tip and the surface, which is known as "jump to contact" (JC). Such behavior provides a way to explore, at a fundamental level, how bonding between metallic atoms occurs dynamically. This phenomenon depends not only on the type of metal but also on the geometry of the two electrodes. For example, while some authors always find JC when approaching two atomically sharp tips of Cu, others find that a smooth transition occurs when approaching a Cu tip to an adatom on a flat surface of Cu. In an attempt to show that all these results are consistent, we make use of atomistic simulations; in particular, classical molecular dynamics together with density functional theory transport calculations to explore a number of possible scenarios. Simulations are performed for two different materials: Cu and Au in a [100] crystal orientation and at a temperature of 4.2 K. These simulations allow us to study the contribution of short- and long-range interactions to the process of bonding between metallic atoms, as well as to compare directly with experimental measurements of conductance, giving a plausible explanation for the different experimental observations. Moreover, we show a correlation between the cohesive energy of the metal, its Young's modulus, and the frequency of occurrence of a jump to contactW. Dednam thanks Dr. A. E. Botha for helpful discussions and acknowledges support from the National Research Foundation of South Africa through the Scarce Skills Masters scholarship funding programme (Grant Unique Number 92138). This work is supported by the Generalitat Valenciana through Grant Reference PROMETEO2012/011 and MINECO under Grant No. FIS2013-47328, by European Union structural funds and the Comunidad de Madrid Programs S2013/MIT-3007 and P2013/MIT-2850. This work is also part of the research programme of the Foundation for Fundamental Research on Matter (FOM), which is financially supported by the Netherlands Organisation for Scientific Research (NWO