Interatomic Fe-H potential for irradiation and embrittlement simulations

The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional theory calculations, an interatomic Fe-H potential in the Tersoff-Brenner formalism. The obtained analytical potential is suitable for simulations of H in bulk Fe as well as for modeling small FeH molecules, and it can be directly combined with our previously constructed potential for the stainless steel Fe-Cr-C system. This will allow simulations of, e.g., hydrocarbon molecule chemistry on steel surfaces. In the current work, we apply the potential to simulating hydrogen-induced embrittlement in monocrystalline bulk Fe and in an Fe bicrystal with a grain boundary. In both cases, hydrogen is found to soften the material.Comment: 23 pages, 4 color figures; identical in content to the published articl

Atomistic simulation of the measurement of mechanical properties of gold nanorods by AFM

Mechanical properties of nanoscale objects can be measured with an atomic force microscope (AFM) tip. However, the continuum models typically used to relate the force measured at a certain indentation depth to quantities such as the elastic modulus, may not be valid at such small scales, where the details of atomistic processes need to be taken into account. On the other hand, molecular dynamics (MD) simulations of nanoindentation, which can offer understanding at an atomistic level, are often performed on systems much smaller than the ones studied experimentally. Here, we present large scale MD simulations of the nanoindentation of single crystal and penta-twinned gold nanorod samples on a silicon substrate, with a spherical diamond AFM tip apex. Both the sample and tip sizes and geometries match commercially available products, potentially linking simulation and experiment. Different deformation mechanisms, involving the creation, migration and annihilation of dislocations are observed depending on the nanorod crystallographic structure and orientation. Using the Oliver-Pharr method, the Young's moduli of the (100) terminated and (110) terminated single crystal nanorods, and the penta-twinned nanorod, have been determined to be 103 +/- 2, 140 +/- 4 and 108 +/- 2 GPa, respectively, which is in good agreement with bending experiments performed on nanowires.Peer reviewe

Energy loss in low energy nuclear recoils in dark matter detector materials

Recent progress in phonon-mediated detectors with eV-scale nuclear recoil energy sensitivity requires an understanding of the effect of the crystalline defects on the energy spectrum expected from dark matter or neutrino coherent scattering. We perform molecular dynamics simulations to determine the amount of energy stored in the lattice defects as a function of the recoil direction and energy. This energy cannot be observed in the phonon measurement, thus affecting the observed energy spectrum compared to the underlying true recoil energy spectrum. We describe this effect for multiple commonly used detector materials and demonstrate how the predicted energy spectrum from dark matter scattering is modified.Peer reviewe

Energy loss in low energy nuclear recoils in dark matter detector materials

Recent progress in phonon-mediated detectors with eV-scale nuclear recoil energy sensitivity requires an understanding of the effect of the crystalline defects on the energy spectrum expected from dark matter or neutrino coherent scattering. We perform molecular dynamics simulations to determine the amount of energy stored in the lattice defects as a function of the recoil direction and energy. This energy cannot be observed in the phonon measurement, thus affecting the observed energy spectrum compared to the underlying true recoil energy spectrum. We describe this effect for multiple commonly used detector materials and demonstrate how the predicted energy spectrum from dark matter scattering is modified.Peer reviewe

Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces

To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous potential models, which have been designed for bulk Fe-Cr, we extend our potential fitting database to include not only conventional bulk properties but also surface-segregation energies of Cr in bcc Fe. In terms of reproducing our DFT results for the bulk properties, the new potential is found to be superior to the previously developed Tersoff potential and competitive with the concentration-dependent and two-band embedded-atom-method potentials. For Cr segregation toward the (100) surface of an Fe-Cr alloy, only the new potential agrees with our DFT calculations in predicting preferential segregation of Cr to the topmost surface layer, instead of the second layer preferred by the other potentials. We expect this rectification to foster future research, e.g., on the mechanisms of corrosion resistance of stainless steels at the atomic level.Peer reviewe

Room temperature plasticity in amorphous SiO2 and amorphous Al2O3 : A computational and topological study

Requirements for room temperature plasticity in oxides glasses have been only recently established. While atomistic mechanisms of this type of plasticity have been reported, it remains challenging to translate this knowledge between different structures and predict what other oxide glasses can be ductile and by which principle. Here we show that a coarse-grained analysis at the polyhedral level gives valuable information to accompany the atomistic characterization of plasticity, and we propose the analysis of polyhedral neighbor change events (PNCE) as a tool to allow comparison of the room temperature plasticity in various oxide glasses. Classical atomistic simulations with around 1 million atoms provided primitive data for coarse-grained analysis. Based on the PNCE analysis, the edge-sharing polyhedra are found to be up to 2 orders of magnitude more active in enabling plasticity, and combined with the occurrence of edge-sharing polyhedra, is shown to explain the brittle to ductile transition in a-SiO2 and the intrinsically high ductility of a-Al2O3. Finally, the coarse-grained analysis enables the benefit of using additional topological constraint theory analysis to yield more in-depth information regarding the ductile features of each glass structure. Quantitative comparison between amorphous Al2O3 and SiO2 shows a consistent trend between the materials and shows that the approach can be extended to the designing of other damage tolerant oxide glass materials.Peer reviewe

Practical realization of a sub-λ/2 acoustic jet

Studies in optics and acoustics have employed metamaterial lenses to achieve sub-wavelength localization, e.g. a recently introduced concept called 'acoustojet' which in simulations localizes acoustic energy to a spot smaller than lambda/2. However previous experimental results on the acoustojet have barely reached lambda/2-wide localization. Here we show, by simulations and experiments, that a sub-lambda/2 wide localization can be achieved by translating the concept of a photonic jet into the acoustic realm. We performed nano-to macroscale molecular dynamics (MD) and finite element method (FEM) simulations as well as macroscale experiments. We demonstrated that by choosing a suitable size cylindrical lens, and by selecting the speed-of-sound ratio between the lens material(s) and the surrounding medium, an acoustic jet ('acoustic sheet') is formed with a full width at half maximum (FWHM) less than lambda/2. The results show, that the acoustojet approach can be experimentally realized with easy-to-manufacture acoustic lenses at the macroscale. MD simulations demonstrate that the concept can be extended to coherent phonons at nanoscale. Finally, our FEM simulations identify some micrometer size structures that could be realized in practice. Our results may contribute to starting a new era of super resolution acoustic imaging: We foresee that jet generating constructs can be readily manufactured, since suitable material combinations can be found from nanoscale to macroscale. Tight focusing of mechanical energy is highly desirable in e.g. electronics, materials science, medicine, biosciences, and energy harvesting.Peer reviewe