Abstract-A comprehensive computational study was undertaken to identify the extent to which elastoplastic properties of ductile materials could be determined from instrumented sharp indentation and to quantify the sensitivity of such extracted properties to variations in the measured indentation data. Large deformation finite element computations were carried out for 76 different combinations of elasto-plastic properties that encompass the wide range of parameters commonly found in pure and alloyed engineering metals: Young's modulus, E, was varied from 10 to 210 GPa, yield strength, s y , from 30 to 3000 MPa, and strain hardening exponent, n, from 0 to 0.5, and the Poisson's ratio, n, was fixed at 0.3. Using dimensional analysis, a new set of dimensionless functions were constructed to characterize instrumented sharp indentation. From these functions and elasto-plastic finite element computations, analytical expressions were derived to relate indentation data to elasto-plastic properties. Forward and reverse analysis algorithms were thus established; the forward algorithms allow for the calculation of a unique indentation response for a given set of elasto-plastic properties, whereas the reverse algorithms enable the extraction of elasto-plastic properties from a given set of indentation data. A representative plastic strain e r was identified as a strain level which allows for the construction of a dimensionless description of indentation loading response, independent of strain hardening exponent n. The proposed reverse analysis provides a unique solution of the reduced Young's modulus E*, a representative stress s r , and the hardness p ave . These values are somewhat sensitive to the experimental scatter and/or error commonly seen in instrumented indentation. With this information, values of s y and n can be determined for the majority of cases considered here, provided that the assumption of power law hardening adequately represents the full uniaxial stress-strain response. These plastic properties, however, are very strongly influenced by even small variations in the parameters extracted from instrumented indentation experiments. Comprehensive sensitivity analyses were carried out for both forward and reverse algorithms, and the computational results were compared with experimental data for two materials. 

Despite decades of studies of calcium-silicate-hydrate (C-S-H), the structurally complex binder phase of concrete, the interplay between chemical composition and density remains essentially unexplored. Together these characteristics of C-S-H define and modulate the physical and mechanical properties of this ''liquid stone'' gel phase. With the recent determination of the calcium/silicon (C/S ‫؍‬ 1.7) ratio and the density of the C-S-H particle (2.6 g/cm 3 ) by neutron scattering measurements, there is new urgency to the challenge of explaining these essential properties. Here we propose a molecular model of C-S-H based on a bottom-up atomistic simulation approach that considers only the chemical specificity of the system as the overriding constraint. By allowing for short silica chains distributed as monomers, dimers, and pentamers, this C-S-H archetype of a molecular description of interacting CaO, SiO2, and H2O units provides not only realistic values of the C/S ratio and the density computed by grand canonical Monte Carlo simulation of water adsorption at 300 K. The model, with a chemical composition of (CaO)1.65(SiO2)(H2O)1.75, also predicts other essential structural features and fundamental physical properties amenable to experimental validation, which suggest that the C-S-H gel structure includes both glass-like short-range order and crystalline features of the mineral tobermorite. Additionally, we probe the mechanical stiffness, strength, and hydrolytic shear response of our molecular model, as compared to experimentally measured properties of C-S-H. The latter results illustrate the prospect of treating cement on equal footing with metals and ceramics in the current application of mechanism-based models and multiscale simulations to study inelastic deformation and cracking.atomistic simulation ͉ mechanical properties ͉ structural properties B y mixing water and cement, a complex hydrated oxide called calcium-silicate-hydrate (C-S-H) precipitates as nanoscale clusters of particles (1). Much of our knowledge of C-S-H has been obtained from structural comparisons with crystalline calcium silicate hydrates, based on HFW Taylor's postulate that real C-S-H was a structurally imperfect layered hybrid of two natural mineral analogs (2) (4)]. While this suggestion is plausible in morphological terms, this model is incompatible with two basic characteristics of real C-S-H; specifically the calcium-tosilicon ratio (C/S) and the density. Recently, small-angle neutron scattering measurements have fixed the C/S ratio at 1.7 and the density at 2.6 g/cm 3 (1), values that clearly cannot be obtained from either tobermorite (C/S ϭ 0.83, 2.18 g/cm 3 ) or jennite (C/S ϭ 1.5 and 2.27 g/cm 3 ). From the standpoint of constructing a molecular model of C-S-H, this means that these crystalline minerals are not strict structural analogs. Here we adopt the perspective that the chemical composition of C-S-H is the most essential property in formulating a realistic molecular description. We show that once the C/S ratio is described...

Both human embryonic stem (hES) cells and induced pluripotent stem (hiPS) cells can self-renew indefinitely in culture, however current methods to clonally grow them are inefficient and poorly-defined for genetic manipulation and therapeutic purposes. Here we develop the first chemically-defined, xeno-free, feeder-free synthetic substrates to support robust self-renewal of fully-dissociated hES and hiPS cells. Materials properties including wettability, surface topography, surface chemistry and indentation elastic modulus of all polymeric substrates were quantified using high-throughput methods to develop structure/function relationships between materials properties and biological performance. These analyses show that optimal hES cell substrates are generated from monomers with high acrylate content, have a moderate wettability, and employ integrin αvβ3 and αvβ5 engagement with adsorbed vitronectin to promote colony formation. The structure/function methodology employed herein provides a general framework for the combinatorial development of synthetic substrates for stem cell culture.

Nanometre-scale contact experiments and simulations demonstrate the potential to probe incipient plasticity--the onset of permanent deformation--in crystals. Such studies also point to the need for an understanding of the mechanisms governing defect nucleation in a broad range of fields and applications. Here we present a fundamental framework for describing incipient plasticity that combines results of atomistic and finite-element modelling, theoretical concepts of structural stability at finite strain, and experimental analysis. We quantify two key features of the nucleation and subsequent evolution of defects. A position-sensitive criterion based on elastic stability determines the location and character of homogeneously nucleated defects. We validate this stability criterion at both the atomistic and the continuum levels. We then propose a detailed interpretation of the experimentally observed sequence of displacement bursts to elucidate the role of secondary defect sources operating locally at stress levels considerably smaller than the ideal strength required for homogeneous nucleation. These findings provide a self-consistent explanation of the discontinuous elastic plastic response in nanoindentation measurements, and a guide to fundamental studies across many disciplines that seek to quantify and predict the initiation and early stages of plasticity.

The adhesion and proliferation of bacteria on abiotic surfaces pose challenges related to human infection, including subsequent formation of antibiotic-resistant biofilms in both healthcare and industrial applications. Although the design of antibacterial materials is a longstanding effort, the surface properties that modulate adhesion of viable bacteriathe critical first step in biofilm formationhave been difficult to decouple. This partial and limited success is due chiefly to two factors. First, bacteria cells exhibit multiple, complex adhesion mechanisms that vary with bacteria strain, rapid genetic mutations within a given strain, and mutable environmental stimuli such as nutrient levels and fluid velocities. Second, there exist only a limited number of studies that systematically characterize or vary the physical, chemical, and mechanical properties of potential antimicrobial materials. Here, we briefly review the dominant strategies for antimicrobial material surface design, including the advantages and limitations of approaches developed via synthetic and natural polymers. We then consider polyelectrolyte multilayers (PEMs) as a versatile materials platform to adopt and integrate these strategies, as well as to elucidate the individual contributions of tunable material properties that limit viable bacteria adhesion. Together, these findings suggest that PEMs can be tailored to leverage the key advantages of bacterial adhesion resistance, contact killing, and biocide leaching strategies for a wide range of antimicrobial surface applications.

No abstract

Nucleation and kinetics of defects at the atomic scale provide the most fundamental information about the mechanical response of materials and surfaces. Recent advances in experimental and computational analyses allow us to study this phenomenon in the context of nanoindentation and localized mechanical probing of surfaces. Here, we present an analytical formulation of the elastic limit that predicts the location and slip character of a homogeneously nucleated defect in crystalline metals, and extend this formulation to the atomic scale in the form of an energy-based, local elastic stability criterion, termed the ⌳ criterion. We demonstrate that this approach can be incorporated efficiently into computational methods such as molecular dynamics and finite-element models. Furthermore, we validate and calibrate the ⌳ criterion directly through nanoindentation experiments and two-dimensional experimental analogs such as the bubble raft model. We outline explicitly a compact and efficient application of the ⌳ criterion within the context of a nonlinear, interatomic potential finite-element model ͑IPFEM͒. Further, we report three-dimensional molecular dynamics simulations in several face-centered cubic systems that elucidate the transition from the initiation to the early stages of plasticity during nanoindentation of metals, as characterized by homogeneous and heterogeneous nucleation of up to hundreds of dislocations. Correlation of these simulations with direct observations from nanoindentation experiments provides atomistic insights into the early stages of plasticity.

No abstract