arXiv subjects

Michael L. Falk

Publications and source records attributed to Michael L. Falk.

31 records · Page 2Linked to original sources

arXiv2012

Calculations of the thermodynamic and kinetic properties of LiV3O8

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy configurations. Although DFT calculations predict the correct ground state for a given composition, both GGA and LDA fail to obtain phase stability consistent with experiment due to strongly localized vanadium 3d electrons. A DFT+U methodology recovers the correct phase stability for an optimized U value of 3.0eV. GGA+U calculations with this value of U predict electronic structures that qualitatively agree with experiment. The resulting calculations indicate solid solution behavior from LiV3O8 to Li2.5V3O8 and two-phase coexistence between Li2.5V3O8 and Li4V3O8. Analysis of the lithiation sequence from LiV3O8 to Li2.5V3O8 reveals the mechanism by which lithium intercalation proceeds in this material. Calculations of lithium migration energies for different lithium concentrations and configurations provides insight into the relevant diffusion pathways and their relationship to structural properties.

cond-mat.mtrl-sci↗

arXiv2011

The Role of Intermediate States in Low-Velocity Friction between Amorphous Surfaces

Simulated sliding between an oxidized silicon tip and surface over six decades of velocity using accelerated molecular dynamics reproduces the experimentally observed velocity dependence of the friction force. Unlike in the crystalline case, as increasing force is applied to the amorphous tip intermediate states arise. These intermediate states serve as critical transition pathways. The emergence of such states leads to the emergence of a plateau in sliding velocity at lower sliding speeds and higher temperatures. A simple theory based on these observations successfully describes both the experimental and the simulated data.

cond-mat.mtrl-sci↗

arXiv2010

Shear transformation zone analysis of shear reversal during granular flow

Experimental measurements of the onset of granular flow are directly compared to predictions of the "shear transformation zone" (STZ) theory of amorphous plasticity. The STZ equations make it possible, on a coarse grained level, to incorporate the anisotropy of the particle contact network and its dynamic evolution including changes in the contact network direction under shear reversal. The STZ theory and experiment show qualitative agreement in the transient and steady state shear forces and velocity profiles during the start of shear and shear reversal.

cond-mat.stat-mech↗

arXiv2010

Deformation and Failure of Amorphous Solidlike Materials

Since the 1970's, theories of deformation and failure of amorphous, solidlike materials have started with models in which stress-driven, molecular rearrangements occur at localized flow defects via "shear transformations". This picture is the basis for the modern theory of "shear transformation zones" (STZ's), which is the focus of this review. We begin by describing the structure of the theory in general terms and by showing several applications, specifically: interpretation of stress-strain measurements for a bulk metallic glass, analysis of numerical simulations of shear banding, and the use of the STZ equations of motion in free-boundary calculations. In the second half of this article, we focus for simplicity on what we call an "athermal" model of amorphous plasticity, and use that model to illustrate how the STZ theory emerges within a systematic formulation of nonequilibrium thermodynamics.

cond-mat.stat-mech↗

arXiv2010

Reformulating hyperdynamics without a transition state theory dividing surface

Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate the boost factor is also introduced that makes the hyperdynamics method more accurate and efficient. Novel bias potentials using the hyper-distance and the potential energy slope and curvature along the direction vector from a minimum to a current position can significantly reduce the computational overhead required. Results simulating an atomic force microscope (AFM) system validate the new methodology.

cond-mat.mtrl-sci↗

arXiv2009

Accelerated molecular dynamics simulation of low-velocity frictional sliding

Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time scales for non-driven systems, is applied to the frictional sliding system. This technique is combined with a parallel algorithm that simultaneously simulates the system over a range of slider positions. The new methodologies are tested using 2-dimensional and 3-dimensional Lennard-Jones AFM models. Direct comparison with the results from conventional MD shows close agreement validating the methods.

cond-mat.mtrl-sci↗

arXiv2009

Atomic-scale simulations on the sliding of incommensurate surfaces: The breakdown of superlubricity

Molecular dynamics simulations of frictional sliding in an Atomic Force Microscope (AFM) show a clear dependence of superlubricity between incommensurate surfaces on tip compliance and applied normal force. While the kinetic friction vanishes for rigid tips and low normal force, superlubric behavior breaks down for softer tips and high normal force. The simulations provide evidence that the Frenkel-Kontorova-Tomlinson (FKT) scaling applies equally to a more realistic 3-D incommensurate AFM model except in the limit of very low stiffness and high normal load limit. Unlike the FKT model in which the breakdown of superlubricity coincides to the emergence of the meta-stable states, in the 3-D model some meta-stable states appear to reduce frictional force leading to non-monotonic dependence of force on normal load and tip compliance. Meta-stable states vary with the slider positions, and the relative stabilities of these meta-stable states result in varying transition mechanisms depending on sliding velocity.

cond-mat.mtrl-sci↗

arXiv2008

Modeling low energy sputtering of hexagonal boron nitride by xenon ions

The sputtering of hexagonal boron nitride due to low energy xenon ion bombardments occurs in various applications including fabrication of cubic boron nitride and erosion of Hall thruster channel walls. At low ion energies, accurate experimental characterization of sputter yields increases in difficulty due to the low yields involved. A molecular dynamics model is employed to simulate the sputtering process and to calculate sputter yields for ion energies ranging from 10 eV to 350 eV. The results are compared to experimental data and a semi-empirical expression developed by Bohdansky is found to adequately describe the simulation data. Surface temperature effects are also investigated, and the sputter yield at 850 K is approximately twice that at 423 K.

cond-mat.mtrl-sci↗

arXiv2007

Evaluation of the "disorder temperature" and "free volume" formalisms via simulations of shear banding in amorphous solids

Molecular dynamics simulations of shear band development over 1000% strain in simple shear are used to test whether the local plastic strain rate is proportional to exp(-1/chi), where chi is a dimensionless quantity related to the "disorder temperature" or "free volume" that characterizes the structural state of the glass. Scaling is observed under the assumption that chi is linearly related to the local potential energy per atom. This analysis permits the extraction of the potential energy per atom at which chi=0 and the approximate energy needed to create a shear transformation zone.

cond-mat.mtrl-sci↗

arXiv2005

Strain localization and percolation of stable structure in amorphous solids

Spontaneous strain localization occurs during mechanical tests of a model amorphous solid simulated using molecular dynamics. The degree of localization depends upon the extent of structural relaxation prior to mechanical testing. In the most rapidly quenched samples higher strain rates lead to increased localization, while the more gradually quenched samples exhibit the opposite strain rate dependence. This transition coincides with the k-core percolation of atoms with quasi-crystal-like short range order. The authors infer the existence of a related microstructural length scale.

cond-mat.mtrl-sci↗

arXiv2005

Structural transformation and localization during simulated nanoindentation of a non-crystalline metal film

A simulation study demonstrates that localization can arise as the result of the breakdown of stable quasi-crystal-like atomic configurations. Samples produced at elevated quench rates and via more energetic processes contain a lower fraction of such configurations and exhibit significantly less pronounced localization and shorter spacing between bands. In the samples produced by the lowest quench rates localization is accompanied by the amorphization of material with initially quasi-crystal-like medium range order. This result is of particular significance in light of recent experimental evidence of local quasi-crystal order in the most stable of the bulk metallic glasses.

cond-mat.mtrl-sci↗

arXiv2004

Pit nucleation in the presence of 3D islands during heteroepitaxial growth

We present a model in which pit nucleation in thin films is considered to arise from a near-equilibrium nucleation process. In this model the adatom concentration plays a central role in controlling the morphological development of the surface. Although pits relieve elastic energy more efficiently than islands, pit nucleation can be prevented by a high adatom concentration. Three-dimensional islands act as adatom sinks and the lower adatom density in their vicinity promotes pit nucleation. Thermodynamic considerations predict several different growth regimes in which pits may nucleate at different stages of growth depending on the growth conditions and materials system. However direct comparisons to experimental observations require that kinetics be taken into account as well. The model predicts a wide range of possible morphologies: planar films, islands alone, islands nucleation followed by pit nucleation, and pits alone. The model shows good agreement with experimental observations in III-V systems given the uncertainties in quantifying experimental parameters such as the surface energy.

cond-mat.mtrl-sci↗

arXiv2001

A critical evaluation of dynamic fracture simulations using cohesive surfaces

Finite element calculations of dynamic fracture based on embedding cohesive surfaces in a continuum indicate that the predictions are sensitive to the cohesive law used. Simulations were performed on a square block in plane strain with an initial edge crack loaded at a constant rate of strain. Cohesive laws that have an initial elastic response were observed to produce spontaneous branching at high velocity, but to modify the linear elastic properties of the body. As a consequence the cohesive surface spacing cannot be refined arbitrarily and becomes an important length scale in the simulations. Cohesive laws that are initially rigid do not alter the linear elastic response of the body. However, crack branching behavior was not observed when such a cohesive relation was implemented using a regular finite element mesh.

cond-mat.mtrl-sci↗