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In spite of the significant potential of cellulose nanocrystals as functional nanoparticles for numerous applications, a fundamental understanding of the mechanical properties of defect-free, crystalline cellulose is still lacking. In this paper, the elasticity matrix for cellulose Iᵦ with hydrogen bonding network A was calculated using ab initio density functional theory with a semi-empirical correction for van der Waals interactions. The computed Young’s modulus is found to be 206 GPa along [001] (c-axis), 98 GPa along [010] (b-axis), and 19 GPa along [100] (a-axis). Full compliance matrices are reported for 1.0, 1.5 and 2.0 % applied strains Color contour surfaces that show variations of the Young’s modulus and average Poisson’s ratio with crystallographic direction revealed the extreme anisotropies of these important mechanical properties. The sensitivity of the elastic parameters to misalignments in the crystal were examined with 2D polar plots within selected planes containing specific bonding characteristics; these are used to explain the substantial variability in the reported experimental Young’s moduli values. Results for the lattice directions [001], [010] and [100] are within the range of reported experimental and other numerical values.

The dependence of the plastic anisotropy on the nominal strain rate for a medium-manganese (10 wt.% Mn) transformation-induced plasticity (TRIP) steel with initial austenite volume fraction of 66% (balance ferrite) has been investigated. The material exhibited yield point elongation, propagative instabilities during hardening, and austenite transformation to α ′-martensite either directly or through ε -martensite. Uniaxial strain rates within the range of 0.005–500 s −1 along the 0°, 45°, and 90° orientations were selected based upon their relevance to automotive applications. The plastic anisotropy ( r ) and normal anisotropy ( r n ) indices corresponding to each direction and strain rate were determined using strain fields obtained from stereo digital image correlation systems that enabled both quasistatic and dynamic measurements. The results provide evidence of significant, orientation-dependent strain rate effects on both the flow stress and the evolution of r and r n with strain. This has implications not only for material performance during forming but also for the development of future strain-rate-dependent anisotropic yield criteria. Since tensile data alone for the subject medium-manganese TRIP steel do not satisfactorily determine the microstructural mechanisms responsible for the macroscopic-scale behavior observed on tensile testing, additional tests that must supplement the mechanical test results presented herein are discussed.

The goal of this paper is to predict how the properties of the constituent phases and microstructure of dual phase steels (consisting of ferrite and martensite) influence their fracture resistance. We focus on two commercial low-carbon dual-phase (DP) steels with different ferrite/martensite phase volume fractions and properties. These steels exhibit similar flow behavior and tensile strength but different ductility. Our experimental observations show that the mechanism of ductile fracture in these two DP steels involves nucleation, growth and coalescence of micron scale voids. We thus employ microstructure-based finite element simulations to analyze the ductile fracture of these dual-phase steels. In the microstructure-based simulations, the individual phases of the DP steels are discretely modeled using elastic-viscoplastic constitutive relations for progressively cavitating solids. The flow behavior of the individual phases in both the steels are determined by homogenizing the microscale calibrated crystal plasticity constitutive relations from a previous study (Chen et al. in Acta Mater 65:133–149, 2014 ) while the damage parameters are determined by void cell model calculations. We then determine microstructural effects on ductile fracture of these steels by analyzing a series of representative volume elements with varying volume fractions, flow and damage behaviors of the constituent phases. Our simulations predict qualitative features of the ductile fracture process in good agreement with experimental observations for both DP steels. A ‘virtual’ DP microstructure, constructed by varying the microstructural parameters in the commercial steels, is predicted to have strength and ductile fracture resistance that is superior to the two commercial DP steels. Our simulations provide guidelines for improving the ductile fracture resistance of DP steels.

Prediction of solute clustering kinetics in aged multicomponent alloys requires a quantitative understanding of complex vacancy-cluster interactions across multiple scales. Here, we develop an integrated computational framework combining on-lattice kinetic Monte Carlo (KMC) simulations, absorbing Markov chain models, and mesoscale cluster dynamics (CD) to investigate these interactions in Al-Mg-Zn alloys. The Markov chain model yields vacancy escape times from solute clusters and identifies a two-stage behavior of the vacancy-cluster binding energy. These binding energies are used to estimate residual vacancy concentrations in the Al matrix after quenching, which serve as critical inputs to CD simulations to predict long-term cluster evolution kinetics during natural aging. Our results quantitatively demonstrate the significant impact of quench rate on natural aging kinetics. Results provide insights to guide alloy chemistry, quench rates, and aging time at finite temperatures to control the evolution of solute clusters and eventual precipitates in aged multicomponent alloys.

Despite significant advances in computational materials science, a quantitative, parameter-free prediction of the mechanical properties of alloys has been difficult to achieve from first principles. Here, we present a new analytic theory that, with input from first-principles calculations, is able to predict the strengthening of aluminium by substitutional solute atoms. Solute–dislocation interaction energies in and around the dislocation core are first calculated using density functional theory and a flexible-boundary-condition method. An analytic model for the strength, or stress to move a dislocation, owing to the random field of solutes, is then presented. The theory, which has no adjustable parameters and is extendable to other metallic alloys, predicts both the energy barriers to dislocation motion and the zero-temperature flow stress, allowing for predictions of finite-temperature flow stresses. Quantitative comparisons with experimental flow stresses at temperature T =78 K are made for Al–X alloys (X=Mg, Si, Cu, Cr) and good agreement is obtained. The mixing of metals to form alloys with enhanced properties has been known at least since the Bronze Age, although being able to predict their properties remains difficult. An analytical model using computational input is now able to quantitatively predict the mechanical properties of metal yield stress in solute-strengthened alloys.

Nanoscale solute partitioning across multiple constituent phases in a 980-grade quenched and partitioned (Q&P) steel was analyzed using atom probe tomography (APT). The Q&P process was used to increase the C content in the retained austenite phase thereby improving its stability under plastic straining. Significant carbon enrichment of austenite was measured with decreased levels of C in martensite and almost depleted C content in ferrite, supporting the C partitioning mechanism in the literature. The APT analysis of retained austenite surrounded by martensite demonstrated a higher amount of C content compared with retained austenite surrounded by the ferrite phase. Lath and discrete carbide particle precipitation was also observed inside martensite colonies, tying up C and reducing the total amount of C available for austenite stabilization. In addition, the partitioning of Mn and other minor elements was quantitatively investigated by correlating APT and SEM-EBSD. These techniques provide a robust methodology for analyzing nanoscale compositional partitioning in multiphase steels, TRIP steels in particular, which can be used to better explain their microstructure-mechanical property relationships.

Austenite mechanical stability, i.e., retained austenite volume fraction (RAVF) variation with strain, and transformation behavior were investigated for two third-generation advanced high-strength steels (3GAHSS) under quasi-static uniaxial tension: a 1200 grade, two-phase medium Mn (10 wt pct) TRIP steel, and a 980 grade, three-phase TRIP steel produced with a quenching and partitioning heat treatment. The medium Mn (10 wt pct) TRIP steel deforms inhomogeneously via propagative instabilities (Lüders and Portevin Le Châtelier-like bands), while the 980 grade TRIP steel deforms homogenously up to necking. The dramatically different deformation behaviors of these steels required the development of a new in situ experimental technique that couples volumetric synchrotron X-ray diffraction measurement of RAVF with surface strain measurement using stereo digital image correlation over the beam impingement area. Measurement results with the new technique are compared to those from a more conventional approach wherein strains are measured over the entire gage region, while RAVF measurement is the same as that in the new technique. A determination is made as to the appropriateness of the different measurement techniques in measuring the transformation behaviors for steels with homogeneous and inhomogeneous deformation behaviors. Extension of the new in situ technique to the measurement of austenite transformation under different deformation modes and to higher strain rates is discussed.

Dynamic strain ageing (DSA) is the phenomenon in which solute atoms diffuse around dislocations and retard dislocation motion, leading to negative strain-rate sensitivity (nSRS) and thus to material instabilities during processing, an important issue in commercial metal alloys. Here, we show the mechanism of DSA and nSRS on experimental strain-rate, temperature and stress scales for Al–Mg to be single-atomic-hop motion of solutes from the compression to the tension side of a dislocation core. We derive an analytic expression for the strengthening versus strain rate and temperature that justifies widely used phenomenological forms, provides specific dependences of the parameters on material properties and is supported by atomistic kinetic Monte Carlo simulations. Using literature material properties, the predicted strengthening quantitatively agrees with the experimentally derived behaviour of Al–2.5% Mg at 300 K, and qualitatively agrees with the strain rate and temperature ranges of DSA and nSRS in Al–Mg alloys. The analyses herein show a clear path for multiscale design, from quantum to continuum mechanics, of solute strengthening in face-centred-cubic metal alloys.

Lithium-metal battery (LMB) research and development has been ongoing for six decades across academia, industry and national laboratories. Despite this extensive effort, commercial LMBs have yet to displace, or offer a ready alternative to, lithium-ion batteries in electric vehicles (EVs). Here we explore some of the most critical industry needs that will have to be resolved to advance practical LMB designs for implementation in EVs. We begin our exploration with a brief overview of LMBs, then consider the following needs: energy density, anode thickness and cathode loading, electrolyte formulation and gas generation, electrolyte injection amount, cathode oxygen release, cell pressure control, cell format, cell manufacturing quality checks and battery modelling. We conclude with generic cell design recommendations for future LMB EV applications. Despite extensive research, lithium-metal batteries have not yet replaced lithium-ion batteries in electric vehicles. The authors explore critical industry needs for advancing lithium-metal battery designs for electric vehicles and conclude with cell design recommendations.

Plastic deformation of miniature tensile bars generated from dual-phase steel weld microstructures (i.e., fusion zone, heat-affected zone, and base material) was investigated up to final rupture failure. Uniaxial tensile true stress-strain curves beyond diffuse necking were obtained with a novel strain-mapping technique based on digital image correlation (DIC). Key microstructural features (including defects) in each of these three metallurgical zones were examined to explore the material influence on the plastic deformation and failure behavior. For weld fusion zones with minimal defects, diffuse necking was found to begin at 6 pct strain and continue up to 55 to 80 pct strain. The flow stresses of the weld fusion zones were at least twice those of the base material, and fracture strains exceeded 100 pct for both materials. The heat-affected zones exhibited a range of complex deformation behaviors, as expected from their microstructural variety. Only those fusion zones with substantial defects (e.g., shrinkage voids, cracks, and contaminants) failed prematurely by edge cracking, as signaled by their highly irregular strain maps. [PUBLICATION ABSTRACT]