Molecular dynamics simulations of defect production in graphene by carbon irradiation

We present molecular dynamics simulations with empirical potentials to study the type of defects produced when irradiating graphene with low energy carbon ions (100 eV and 200 eV) and different dose rates. Simulations show the formation of very stable structures such as dimers, single chains of carbons and double chains of carbons. These structures are similar to those described in the literature, observed experimentally when irradiating graphene. For high doses or dose rates, the formation of nanopores is observed, similar to previous results by other authors for higher energies of the implanted ions. These simulations show how tunning the different parameters of irradiation conditions can be used to selectively create defects in graphene.This work is supported by the Generalitat Valenciana through grant reference PROMETEO2012/011 and the Spanish government through grant FIS2010-21883

Surface damage in TEM thick α-Fe samples by implantation with 150 keV Fe ions

We have performed molecular dynamics simulations of implantation of 150 keV Fe ions in pure bcc Fe. The thickness of the simulation box is of the same order of those used in in situ TEM analysis of irradiated materials. We assess the effect of the implantation angle and the presence of front and back surfaces. The number and type of defects, ion range, cluster distribution and primary damage morphology are studied. Results indicate that, for the very thin samples used in in situ TEM irradiation experiments the presence of surfaces affect dramatically the damage produced. At this particular energy, the ion has sufficient energy to damage both the top and the back surfaces and still leave the sample through the bottom. This provides new insights on the study of radiation damage using TEM in situ.This work was supported by the European Fusion Development Agreement (EFDA), the VII EC framework through the GETMAT and MATISSE projects, and the Generalitat Valenciana PROMETEO2012/011

Molecular dynamics simulations of irradiation of α-Fe thin films with energetic Fe ions under channeling conditions

Using molecular dynamics simulations with recent interatomic potentials developed for Fe, we have studied the defects in thin films of pure bcc Fe induced by the displacement cascade produced by Fe atoms of 50, 100, and 150 keV impinging under a channeling incident angle of 6° to a [001] direction. The thin films have a thickness between 40 and 100 nm, to reproduce the thickness of the samples used in transmission electron microscope in-situ measurements during irradiation. In the simulations we focus mostly on the effect of channeling and free surfaces on damage production. The results are compared to bulk cascades. The comparison shows that the primary damage in thin films of pure Fe is quite different from that originated in the volume of the material. The presence of near surfaces can lead to a variety of events that do not occur in bulk collisional cascades, such as the production of craters and the glide of self-interstitial defects to the surface. Additionally, in the range of energies and the incident angle used, channeling is a predominant effect that significantly reduces damage compared to bulk cascades.This work was supported by the FPVII projects FEMaS, GETMAT and PERFECT and by the MAT-IREMEV program of EFDA. We acknowledge the support of the European Commission, the European Atomic Energy Community (Euratom), the European Fusion Development Agreement (EFDA) and the Forschungszentrum Jülich GmbH, jointly funding the Project HPC for Fusion (HPC-FF), Contract number FU07-CT-2007-00055

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

Refined electron-spin transport model for single-element ferromagnetic systems: Application to nickel nanocontacts

Through a combination of atomistic spin-lattice dynamics simulations and relativistic ab initio calculations of electronic transport we shed light on unexplained electrical measurements in nickel nanocontacts created by break junction experiments under cryogenic conditions (4.2 K). We implement post-self-consistent-field corrections in the conductance calculations to account for spin-orbit coupling and the noncollinearity of the spins, resulting from the spin-lattice dynamics. We find that transverse magnetic domain walls are formed preferentially in (111)-oriented face-centered-cubic nickel atomic-sized contacts, which also form elongated constrictions, giving rise to enhanced individual domain wall magnetoresistance. Our calculations show that the ambiguity surrounding the conductance of a priori uniformly magnetized nickel nanocontacts can be traced back to the crystallographic orientation of the nanocontacts, rather than spontaneously formed magnetic domain walls “pinned” at their narrowest points.This work was supported by the Generalitat Valenciana through Grant No. PROMETEO2017/139. C.S. gratefully acknowledges financial support from the Dean Fellowship of the Weizmann Institute of Science and Generalitat Valenciana (Grant No. CDEIGENT2018/028). O.T. appreciates the support of the Harold Perlman family, and acknowledges funding by a research grant from Dana and Yossie Hollander, the Israel Science Foundation (Grant No. 1089/15), the Minerva Foundation (Grant No. 120865), and The Ministry of Science and Technology of Israel (Grant No. 3-16244). J.J.P. acknowledges financial support from Spanish MINECO through Grants No. FIS2016-80434-P and No. PID2019-109539GB-C43, the Fundación Ramón Areces, the María de Maeztu Program for Units of Excellence in R&D (Grant No. CEX2018-000805-M), the Comunidad Autónoma de Madrid through the Nanomag COST-CM Program (Grant No. S2018/NMT-4321), the European Union Seventh Framework Programme under Grant Agreement No. 604391 Graphene Flagship, the Centro de Computación Científica of the Universidad Autónoma de Madrid and the computer resources at MareNostrum and the technical support provided by the Barcelona Supercomputing Center (Grant No. FI-2019-2-0007). The SLD and DFT calculations in this paper were performed on the high-performance computing facilities of the University of Alicante and the University of South Africa

Collision cascade effects near an edge dislocation dipole in alpha-Fe: Induced dislocation mobility and enhanced defect clustering

Collision cascades near a 1/2⟨111⟩{110} edge dipole in alpha-iron have been studied using molecular dynamics simulations for a recoil energy of 20 keV and two temperatures, 20 K and 300 K. These simulations show that the collision cascade induces the migration of the dislocations through glide along its slip plane. The motion of the dislocations starts at the peak of the collision cascade and expands a time scale much longer than the cascade duration, until restoring the equilibrium distance of the dipole, regardless of the damage produced by the cascade. At the initial stages, kinks are formed at the dislocation that enhance glide. When defects reach the dislocations, jogs are produced. We show that the initial dislocation motion is triggered by the shock wave of the collision cascade. The cascade morphology is also strongly influenced by the presence of the dislocations, having an elongated form at the peak of the displacement, which demonstrates the strong interaction of the dislocations with the cascade even at the early stages. Finally, we show that larger vacancy clusters are formed in the presence of dislocations compared to isolated cascades and that these clusters are larger for 300 K compared to 20 K.This work was partly supported by the Generalitat Valenciana through PROMETEO2017/139. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014–2018 and 2019–2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. EM gratefully acknowledges support from the U.S. DOE, Office of Science, Office of Fusion Energy Sciences, and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma-Surface Interactions (award no. DE-SC0008875)

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 contact.W. Dednam 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)

Directional bonding explains the high conductance of atomic contacts in bcc metals

Atomic-sized contacts of iron, created in scanning tunneling microscope break junctions, present unusually high values of conductance compared to other metals. This result is counterintuitive since, at the nanoscale, body-centered-cubic metals are expected to exhibit lower coordination than face-centered-cubic metals. In this work we first perform classical molecular dynamics simulations of the contact rupture, using two different interatomic potentials. The first potential is isotropic, and produces mostly single-atom prerupture contacts. The second potential accounts for the directional bonding in the materials, and produces mostly highly coordinated prerupture structures, generally consisting of more than one atom in contact. To compare the two different types of structures with experiments, we use them as input to density functional theory electronic transport calculations of the conductance. We find that the highly coordinated structures, obtained from the anisotropic potential, yield higher conductances which are statistically in better agreement with those measured for body-centered-cubic iron. We thus conclude that the directional bonding plays an important role in body-centered-cubic metals.This work was supported by the Generalitat Valenciana through PROMETEO2017/139 and GENT (CDEIGENT2018/028), the Spanish government through Grants No. MAT2016-78625-C2-1-P and No. FIS2016-80434-P, and the Spanish Ministry of Science and Innovation, through the “María de Maeztu” Programme for Units of Excellence in R&D (CEX2018-000805-M), by Comunidad Autónoma de Madrid through Grant No. S2018/NMT-4321 (NanomagCOST-CM), by the Fundación Ramón Areces, and by the European Union Graphene Flagship under Grant No. 604391

Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation

The question of how loops nucleate and grow in α-Fe under irradiation is addressed using object kinetic Monte Carlo with parameters from molecular dynamics and density functional theory calculations. Two models are considered for the formation of loops, both based on recent atomistic simulations. In one model loops are formed by the interaction between ½ loops. In a second model small interstitial clusters, nucleated in the collision cascade, can grow as or ½ loops. Comparing results from the calculations to experimental measurements of loop densities, ratios and sizes produced by Fe+ 100 keV irradiation of UHP Fe thin films at room temperature, the validity of the models is assessed. For these experimental conditions, the reaction model does not seem to be very efficient in the production of loops due to the fast recombination of ½ loops to surfaces. Therefore, in our thin film simulations (at very low carbon concentrations) most loops are a result of the nucleation model. In bulk simulations this effect could change since the probability of interactions between ½ loops would increase. Moreover, simulations show that total visible cluster concentration depends strongly on sample thickness and carbon content, while crystal orientation does not seem to have a significant role. Finally, the ratio of to ½ visible clusters changes with increased carbon concentration.This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The research leading to these results is partly funded by the European Atomic Energy Communitys (Euratom) Seventh Framework Programme FP7/2007e2013 under grant agreement No. 604862 (MatISSE project) and in the framework of the EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials