arXiv subjects

Michael L. Falk

Publications and source records attributed to Michael L. Falk.

At least 19 recordsLinked to original sources

arXiv2026

Topological Defects in Amorphous Solids

Topological defects (TDs) are crucial for understanding important physical properties of crystalline materials including mechanical failure, ion transport, and two-dimensional melting. This concept has not translated to disordered materials like glasses because these solids have no obvious reference structure that can be used to define TDs. As a result, key properties related to those listed above have typically been modeled using purely phenomenological approaches. Recent studies have demonstrated that certain observables commonly associated with TDs can also be identified in disordered solids indicating that topological concepts may be as crucial in amorphous solids as in crystals. This hints that TDs may offer a first-principles framework for understanding their mechanical response and complex spatiotemporal dynamics. In this Perspective, we review recent theoretical, numerical, and experimental studies that have exploited topological concepts to rationalize mechanical properties of amorphous solids. We also highlight pressing open questions and some promising directions for future research in the field.

cond-mat.mtrl-sci↗

arXiv2026

Quantifying the Features of an Amorphous Solid's Local Yield Surface

In two-dimensional Lennard-Jones glasses, mechanical probing reveals that local yield surfaces are dominated by regions with a positive second derivative of the yield stress with respect to the loading angle. Each feature corresponds to a shear transformation zone and a characteristic non-affine displacement field at yield. Most features are well described by a combined Schmid-Mohr-Coulomb criterion parameterized by a weak-plane orientation, a critical stress, and a pressure sensitivity. The resulting parameter statistics clarify how the onset of plastic flow is governed by the population of discrete yielding features encoded in the amorphous structure.

cond-mat.soft↗

arXiv2025

Recent Advances in Metallic Glasses

This paper reviews recent advances in the field of metallic glasses, focusing on the development of novel experimental techniques and in silico models. We discuss progress in experimental characterization, additive manufacturing, multiscale modeling approaches, and the growing role of machine learning in understanding and designing these complex materials. On the experimental side, we highlight measurements of thermophysical properties of supercooled liquids via fast chip calorimetry and enhancements in mechanical properties through rejuvenation treatments. This work underscores the crucial role of short-range order and medium-range order in controlling metallic glass mechanical properties. Recent progress in structural probes allows in situ observations of deformation mechanisms, positioning the field well to further advance our understanding of mechanical properties. Additive manufacturing of metallic glasses is discussed as one encouraging new manufacturing route for metallic glasses. We examine laser powder-bed fusion process physics and the central trade-off between amorphicity and densification, including heat affected zone devitrification and defects formation, together with emerging mitigation strategies and applications. On the theoretical and simulation side, we review advances in nanoscale, mesoscale, and continuum modeling of metallic glasses that have led to promising approaches by which multiscale schemes can incorporate data sourced from atomic-scale simulations. These efforts have helped to elucidate the connection between the glass structure and mechanical and rheological responses. We also cover the development of machine learning interatomic potentials for metallic glasses, along with machine learning driven prediction of glass forming ability and inverse design methods. Finally, challenges and directions for future research are presented and discussed.

cond-mat.mtrl-sci↗

arXiv2025

Vacancy Engineering in Metals and Alloys

Vacancy engineering, the intentional control of atomic-scale vacancies in metals and alloys, is emerging as a powerful yet underexplored strategy for tailoring microstructures and optimizing performance across diverse applications. By enabling excess vacancy populations through quenching, severe deformation, thermomechanical treatments, or additive manufacturing, new microstructures can be obtained that achieve unique combinations of strength, ductility, fatigue life, corrosion resistance, and conductivity. Vacancies are distinct among lattice defects: they are non-conserved entities essential for solute diffusion, yet variably coupled to solutes, dislocations, and phase boundaries. They can accelerate transformations such as nucleation and precipitation or retard kinetics when trapped in clusters, and their transient trapping and release can drive microstructural evolution across time and length scales. This Review synthesizes recent advances in generating, modeling, and characterizing vacancies, highlighting their role in diffusion, precipitation, and phase stability. Case studies in lightweight, high-temperature, fatigue-resistant, electrical, and biomedical materials demonstrate the broad potential of vacancy control. We conclude by emphasizing the opportunity for the metallurgical community to fully exploit excess vacancies as controllable, design-relevant defects that enable new pathways for microstructure and property optimization in next-generation alloys.

cond-mat.mtrl-sci↗

arXiv2025

Designing Corrosion-Resistant CoCrNi Medium Entropy Alloys via Short-Range Order Modification

Equiatomic CoCrNi medium entropy alloys are known for their unique properties linked to chemical short-range order (CSRO), crucial in both percolation processes and/or nucleation and growth processes influencing alloy passivation in aqueous environments. This study combines extended x-ray absorption fine structure, atomistic simulations, electrochemical methods, x-ray photoelectron spectroscopy, and transmission electron microscopy to explore CSRO evolution, passive film formation, as well as its characteristics in the as-homogenized CoCrNi condition, both before and after aging treatment. Results reveal a shift in local alloying element bonding environments post-aging, with simulations indicating increased Cr-Cr CSRO in 2nd nearest neighbor shells. Enhanced passive film formation kinetics and superior protection of the aged alloy in harsh acidified 3 mol/L NaCl solution indicate improved aqueous passivation correlated with Cr-Cr CSRO. This work establishes a direct connection between alloy CSRO and aqueous passivation in CoCrNi, highlighting its potential for tailored corrosion-resistant applications.

cond-mat.mtrl-sci↗

arXiv2024

Stochastic evolution elasto-plastic modeling of a metallic glass

This paper develops a general data-driven approach to stochastic elastoplastic modelling that leverages atomistic simulation data directly rather than by fitting parameters. The approach is developed in the context of metallic glasses, which present inherent complexities due to their disordered structure. By harvesting statistics from simulated metallic glass shear response histories, the material state is mapped onto a two-dimensional state space consisting of the shear stress and the inelastic contribution to the potential energy. The resulting elastoplastic model is intrinsically stochastic and represented as a non-deterministic dynamical map. The state space statistics provide insights into the deformation physics of metallic glasses, revealing that two state variables are sufficient to describe the main features of the elastoplastic response. In this two-dimensional state space, the gradually quenched metallic glass rejuvenates during the initial quasi-elastic shearing, ultimately reaching a steady state that fluctuates about a fixed point in the state space as rejuvenation and aging balance.

cond-mat.stat-mech↗

arXiv2024

Grain boundary metastability controls irradiation resistance in nanocrystalline metals

Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that the sink efficiency of a grain boundary is defined solely by its character before irradiation, recent evidence conclusively shows that the irradiation sink efficiency is a highly dynamic property controlled by the intrinsic metastability of GBs under far-from-equilibrium irradiation conditions. In this paper, we reveal that the denuded (i.e., defect-free) zone, typically the signature of a strong sink, can collapse as irradiation damage accumulates. We propose a radiation damage evolution model that captures this behavior based on the emergence of a series of irradiation defect-enabled metastable GB microstate changes that dynamically alter the ability of the GB to absorb further damage. We show that these microstate changes control further defect absorption and give rise to the formation of a defect network that manifests itself as a net Nye-tensor signal detectable via lattice curvature experiments.

cond-mat.mtrl-sci↗

arXiv2024

Topological characterization of rearrangements in amorphous solids

In amorphous materials, plasticity is localized and occurs as shear transformations. It was recently shown by Wu et al. that these shear transformations can be predicted by applying topological defect concepts developed for liquid crystals to an analysis of vibrational eigenmodes [Wu et al.; Nat. Com.,2023]. This study relates the -1 topological defects to the displacement fields expected of an Eshelby inclusion, which are characterized by an orientation and the magnitude of the eigenstrain. A corresponding orientation and magnitude can be defined for each defect using the local displacement field around each defect. These parameters characterize the plastic stress relaxation associated with the local structural rearrangement and can be extracted using the fit to either the global displacement field or the local field. Both methods provide a reasonable estimation of the MD-measured stress drop, confirming the localized nature of the displacements that control both long-range deformation and stress relaxation.

cond-mat.mes-hall↗

arXiv2021

The Interplay Between Solute Atoms and Vacancy Clusters in Magnesium Alloys

Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical binding becomes more important relative to stress. By affecting the diffusivity of vacancies and vacancy clusters, solute atoms facilitate clustering and stabilize the resulting vacancy clusters, increasing their potential to promote solute segregation and to serve as heterogeneous nucleation sites during precipitation. Experimental observation of solute segregation in simultaneously deformed and aged Mg-Al alloys provides support for this mechanism.

cond-mat.mtrl-sci↗

arXiv2021

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

physics.comp-ph↗

arXiv2021

Atomic nonaffinity as a predictor of plasticity in amorphous solids

Structural heterogeneity of amorphous solids present difficult challenges that stymie the prediction of plastic events, which are intimately connected to their mechanical behavior. Based on a perturbation analysis of the potential energy landscape, we derive the atomic nonaffinity as an indicator with intrinsic orientation, which quantifies the contribution of an individual atom to the total nonaffine modulus of the system. We find that the atomic nonaffinity can efficiently characterize the locations of the shear transformation zones, with a predicative capacity comparable to the best indicators. More importantly, the atomic nonaffinity, combining the sign of third order derivative of energy with respect to coordinates, reveals an intrinsic softest shear orientation. By analyzing the angle between this orientation and the shear loading direction, it is possible to predict the protocol-dependent response of plastic events. Employing the new method, the distribution of orientations of shear transformation zones in a model two-dimensional amorphous solids can be measured. The resulting plastic events can be understood from a simple model of independent plastic events occurring at variously oriented shear transformation zones. These results shed light on the characterization and prediction of the mechanical response of amorphous solids.

cond-mat.mtrl-sci↗

arXiv2018

Critical Analysis of an FeP Empirical Potential Employed to Study Fracture of Metallic Glasses

An empirical potential that has been widely used to perform molecular dynamics studies on the fracture behavior of FeP metallic glasses is shown to exhibit spinodal decomposition in the composition range commonly studied. The phosphorous segregation induces a transition from ductility to brittleness. During brittle fracture the atomically sharp crack tip propagates along a percolating path with higher P concentration. This embrittlement is observed to occur over a wide range of chemical compositions, and toughness decreases linearly with the degree of compositional segregation over the entire the regime studied. Stable glass forming alloys that can be quenched at low quench rates do not, as a rule, exhibit such thermodynamically unstable behavior near to or above their glass transition temperatures. Hence, the microstructures exhibited in these simulations are unlikely to reflect the actual microstructures or fracture behaviors of the glassy alloys they seek to elucidate.

cond-mat.mtrl-sci↗

arXiv2018

Shear Band Broadening in Simulated Glasses

Two models are proposed to predict the evolution of shear band width as a function of applied strain for simulated glasses mechanically deformed in simple shear. The first model arises from dimensional analysis and an assumption that band broadening is controlled by the strain rate inside the shear band. The second model describes the shear band as a pulled front propagating into an unsteady state, the dynamics of which are described using the effective temperature shear transformation zone (ET-STZ) theory. Both models are compared to three simulated systems: a two-dimensional binary Lennard-Jones glass, a Cu64Zr36 glass modeled using an embedded atom method (EAM) potential, and a Si glass modeled using the Stillinger-Weber potential. Shear bands form in all systems across a variety of quench rates. Depending on the case these bands either appear to broaden indefinitely or to saturate to a finite width. The shear band strain rate model appears to apply only when band growth is unconstrained, indicating the dominance of a single time scale in the early stages of band development. The front propagation model, which reduces to the other model in the early stages of band broadening, also applies to cases in which the band width saturates, suggesting that competition between the rate of shear-induced configurational disordering and thermal relaxation sets a maximum width for shear bands in a variety of materials systems.

cond-mat.mtrl-sci↗

arXiv2018

Local yield stress statistics in model amorphous solids

We develop and extend a method presented in [S. Patinet, D. Vandembroucq, and M. L. Falk, Phys. Rev. Lett., 117, 045501 (2016)] to compute the local yield stresses at the atomic scale in model two-dimensional Lennard-Jones glasses produced via differing quench protocols. This technique allows us to sample the plastic rearrangements in a non-perturbative manner for different loading directions on a well-controlled length scale. Plastic activity upon shearing correlates strongly with the locations of low yield stresses in the quenched states. This correlation is higher in more structurally relaxed systems. The distribution of local yield stresses is also shown to strongly depend on the quench protocol: the more relaxed the glass, the higher the local plastic thresholds. Analysis of the magnitude of local plastic relaxations reveals that stress drops follow exponential distributions, justifying the hypothesis of an average characteristic amplitude often conjectured in mesoscopic or continuum models. The amplitude of the local plastic rearrangements increases on average with the yield stress, regardless of the system preparation. The local yield stress varies with the shear orientation tested and strongly correlates with the plastic rearrangement locations when the system is sheared correspondingly. It is thus argued that plastic rearrangements are the consequence of shear transformation zones encoded in the glass structure that possess weak slip planes along different orientations. Finally, we justify the length scale employed in this work and extract the yield threshold statistics as a function of the size of the probing zones. This method makes it possible to derive physically grounded models of plasticity for amorphous materials by directly revealing the relevant details of the shear transformation zones that mediate this process.

cond-mat.soft↗

arXiv2016

Multi-physics simulations of lithiation-induced stress in Li$_{\rm 1+x}$Ti$_2$O$_4$ electrode particles

Cubic spinel Li$_{\rm 1+x}$Ti$_2$O$_4$ is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithiation and delithiation, thereby ensuring favorable cycleability. The present work is a multi-physics and multi-scale study of Li$_{\rm 1+x}$Ti$_2$O$_4$ that combines first principles computations of thermodynamic and kinetic properties with continuum scale modeling of lithiation-delithiation kinetics. Density functional theory calculations and statistical mechanics methods are used to calculate lattice parameters, elastic coefficients, thermodynamic potentials, migration barriers and Li diffusion coefficients. These quantities then inform a phase field framework to model the coupled chemo-mechanical evolution of electrode particles. Several case studies accounting for either homogeneous or heterogeneous nucleation are considered to explore the temporal evolution of maximum principle stress values, which serve to indicate stress localization and the potential for crack initiation, during lithiation and delithiation.

cond-mat.mtrl-sci↗

arXiv2016

A Small-gap Effective-Temperature Model of Transient Shear Band Formation During Flow

Recent Couette-cell shear experiments of carbopol gels have revealed the formation of a transient shear band before reaching the steady state, which is characterized by homogeneous flow. This shear band is observed in the small-gap limit where the shear stress is spatially uniform. An effective-temperature model of the transient shear banding and solid-fluid transition is developed for the small-gap limit. The small-gap model demonstrates the ability of a continuum-constitutive law that is based solely on microstructural rearrangements of the gel to account for this transient behavior, and identifies that it proceeds via two distinct processes. A shear band nucleates and gradually broadens via disordering at the interface of the band. Simultaneously, spatially homogeneous fluidization is induced outside of the shear band where the disorder of the gel grows uniformly. Experimental data are used to determine the physical parameters of the theory, and direct, quantitative comparison is made to measurements of the structural evolution of the gel, its fluidization time, and its mechanical response under plastic flow.

cond-mat.soft↗

arXiv2013

Interdiffusion of Ni-Al multilayers: a continuum and molecular dynamics study

Molecular dynamics simulation of Al/Ni multilayered foils reveals a range of different reaction pathways depending on the temperature of the reaction. At the highest temperatures Fickian interdiffusion dominates the intermixing process. At intermediate temperatures Ni dissolution into the Al liquid becomes the dominant mechanism for intermixing prior to formation of the B2 intermetallic phase. At lower temperatures the B2 intermetallic forms early in the reaction process precluding both of these mechanisms. Interdiffusion and dissolution activation energies as well as diffusion prefactors are extracted from the simulations.

cond-mat.mtrl-sci↗

arXiv2012

Gender and Sexual Diversity Issues in Physics: The Audience Speaks

An account is presented of the special session on "Gender and Sexual Diversity Issues in Physics" which took place at the American Physical Society March Meeting 2012. The opinions of those who attended this session were solicited via an anonymous survey, the results of which are reported here. Drawing both upon ideas put forward by the speakers and audience from the meeting, a set of recommended actions is proposed for the Physics community to become more inclusive of LGBT+ people.

physics.soc-ph↗