A multiscale model is developed to predict the equilibrium structure of twisted bilayer graphene (tBLG). Two distinct, modified Moiré structures are observed. The breathing mode, stable at large ...twist angle, has small amplitude (opposite sign) buckling of the two layers. The bending mode is characterized by large amplitude (same sign) buckling of the layers. The latter gives rise to a distorted Moiré pattern consisting of a twisted dislocation structure. The relaxation of the Moiré structure reduces the symmetry and increases the period of the tBLG. On the basis of these results, we derive a quantitative analytical model for the angle dependence of the tBLG energy.
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides ...effective means to tailor polycrystal properties through material processing. While many approaches describe different GB kinetic phenomena, this review provides a unifying concept for a wide range of GB kinetic behavior. Our approach rests on a disconnection description of GB kinetics. Disconnections are topological line defects constrained to crystalline interfaces with both step and dislocation character. These characteristics can be completely specified by GB bicrystallography and the macroscopic degrees of freedom of GBs. GB thermal fluctuations, GB migration and the ability of GBs to absorb/emit other defects from/into the delimiting grains can be modeled via the nucleation, propagation and reaction of disconnections in the GB. We review the fundamentals of bicrystallography and its relationship to disconnections and ultimately to the kinetic behavior of GBs. We then relate disconnection dynamics and GB kinetics to microstructural evolution. While this review of the GB kinetics literature is not exhaustive, we review much of the foundational literature and draw comparisons from a wide swath of the extant experimental, simulation, and theoretical GB kinetics literature.
Grain-boundary (GB) structure and properties are usually analyzed in terms of ground-state (minimum-energy) GB states. However, global equilibrium is rarely achieved in materials. In this paper, we ...investigate the nature of GB metastability and its impact on material properties. Higher-energy GB states can be the result of nonequilibrium processes or simply thermal excitations. While the existence of limited GB metastability is widely known for a few simple GBs, we demonstrate that the multiplicity of metastable GB states is, in general, very large. This conclusion is based upon extensive atomistic bicrystal simulations for both symmetric tilt GBs and twist GBs in three very different materials. The energies of these GB states are densely distributed so that the dependence of the GB energy on misorientation is better described as an energy band rather than as a single curve as in the traditional picture. Based upon the distribution of metastable GB states, we introduce a GB statistical-mechanics picture and apply it to predict finite-temperature equilibrium and nonequilibrium properties. When GB multiplicity exists, GB structures can be thought of as domains of different GB states separated by various classes of line defects. The existence of a large set of metastable GB states, very close in energy, suggests an analogy between the behaviors of GBs and glasses and implies the potential for GB engineering.
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Two-dimensional (2D) transition metal dichalcogenides (TMDCs) and graphene compose a new family of crystalline materials with atomic thicknesses and exotic mechanical, electronic, and optical ...properties. Due to their inherent exceptional mechanical flexibility and strength, these 2D materials provide an ideal platform for strain engineering, enabling versatile modulation and significant enhancement of their optical properties. For instance, recent theoretical and experimental investigations have demonstrated flexible control over their electronic states via application of external strains, such as uniaxial strain and biaxial strain. Meanwhile, many nondestructive optical measurement methods, typically including absorption, reflectance, photoluminescence, and Raman spectroscopies, can be readily exploited to quantitatively determine strain-engineered optical properties. This review begins with an introduction to the macroscopic theory of crystal elasticity and microscopic effective low-energy Hamiltonians coupled with strain fields, and then summarizes recent advances in strain-induced optical responses of 2D TMDCs and graphene, followed by the strain engineering techniques. It concludes with exciting applications associated with strained 2D materials, discussions on existing open questions, and an outlook on this intriguing emerging field.
Abstract
Simultaneously enhancing strength and ductility of metals and alloys has been a tremendous challenge. Here, we investigate a CoCuFeNiPd high-entropy alloy (HEA), using a combination of Monte ...Carlo method, molecular dynamic simulation, and density-functional theory calculation. Our results show that this HEA is energetically favorable to undergo short-range ordering (SRO), and the SRO leads to a pseudo-composite microstructure, which surprisingly enhances both the ultimate strength and ductility. The SRO-induced composite microstructure consists of three categories of clusters: face-center-cubic-preferred (FCCP) clusters, indifferent clusters, and body-center-cubic-preferred (BCCP) clusters, with the indifferent clusters playing the role of the matrix, the FCCP clusters serving as hard fillers to enhance the strength, while the BCCP clusters acting as soft fillers to increase the ductility. Our work highlights the importance of SRO in influencing the mechanical properties of HEAs and presents a fascinating route for designing HEAs to achieve superior mechanical properties.
Conventional models for grain growth are based on the assumption that grain boundary (GB) velocity is proportional to GB mean curvature. We demonstrate via a series of molecular dynamics (MD) ...simulations that such a model is inadequate and that many physical phenomena occur during grain boundary migration for which this simple model is silent. We present a series of MD simulations designed to unravel GB migration phenomena and set it in a GB migration context that accounts for competing migration mechanisms, elasticity, temperature, and grain boundary crystallography. The resultant formulation is quantitative and validated through a series of atomistic simulations. The implications of this model for microstructural evolution is described. We show that consideration of GB migration mechanisms invites considerable complexity even under ideal conditions. However, that complexity also grants these systems enormous flexibility, and that flexibility is key to the decades-long success of conventional grain growth theories.
Grain-boundary topological phase transitions Chen, Kongtao; Srolovitz, David J.; Han, Jian
Proceedings of the National Academy of Sciences - PNAS,
12/2020, Letnik:
117, Številka:
52
Journal Article
Recenzirano
Odprti dostop
The formation and migration of disconnections (line defects constrained to the grain boundary GB plane with both dislocation and step character) control many of the kinetic and dynamical properties ...of GBs and the polycrystalline materials of which they are central constituents. We demonstrate that GBs undergo a finite-temperature topological phase transition of the Kosterlitz–Thouless (KT) type. This phase transition corresponds to the screening of long-range interactions between (and unbinding of) disconnections. This phase transition leads to abrupt changes in the behavior of GB migration, GB sliding, and roughening. We analyze this KT transition through mean-field theory, renormalization group theory, and kinetic Monte Carlo simulations and examine how this transition affects microstructure-scale phenomena such as grain growth stagnation, abnormal grain growth, and superplasticity.
The two-dimensional (2D) transition metal dichalcogenide (TMD) MoS2 possesses many intriguing electronic and optical properties. Potential technological applications have focused much attention on ...tuning MoS2 properties through control of its morphologies during growth. In this paper, we present a unified spatial-temporal model for the growth of MoS2 crystals with a full spectrum of shapes from triangles, concave triangles, three-point stars, to dendrites through the concept of the adatom concentration profile (ACP). We perform a series of chemical vapor deposition (CVD) experiments controlling adatom concentration on the substrate and growth temperature and present a method for experimentally measuring the ACP in the vicinity of growing islands. We apply a phase-field model of growth that explicitly considers similar variables (adatom concentration, adatom diffusion, and noise effects) and cross-validate the simulations and experiments through the ACP and island morphologies as a function of physically controllable variables. Our calculations reproduce the experimental observations with high fidelity. The ACP is an alternative paradigm to conceptualize the growth of crystals through time, which is expected to be instrumental in guiding the rational shape engineering of MoS2 crystals.
Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the ...underlying ordering of their constituent particles, understanding that structure is a primary objective of condensed matter research. Although perfect crystals are fully described by a set of translation and basis vectors, real-world materials are never perfect, as thermal vibrations and defects introduce significant deviation from ideal order. Meanwhile, liquids and glasses present yet more complexity. A complete understanding of structure thus remains a central, open problem. Here we propose a unified mathematical framework, based on the topology of the Voronoi cell of a particle, for classifying local structure in ordered and disordered systems that is powerful and practical. We explain the underlying reason why this topological description of local structure is better suited for structural analysis than continuous descriptions. We demonstrate the connection of this approach to the behavior of physical systems and explore how crystalline structure is compromised at elevated temperatures. We also illustrate potential applications to identifying defects in plastically deformed polycrystals at high temperatures, automating analysis of complex structures, and characterizing general disordered systems.
Tracking the sliding of grain boundaries at the atomic scale Wang, Lihua; Zhang, Yin; Zeng, Zhi ...
Science (American Association for the Advancement of Science),
2022-Mar-18, 2022-03-18, 20220318, Letnik:
375, Številka:
6586
Journal Article
Recenzirano
Grain boundaries (GBs) play an important role in the mechanical behavior of polycrystalline materials. Despite decades of investigation, the atomic-scale dynamic processes of GB deformation remain ...elusive, particularly for the GBs in polycrystals, which are commonly of the asymmetric and general type. We conducted an in situ atomic-resolution study to reveal how sliding-dominant deformation is accomplished at general tilt GBs in platinum bicrystals. We observed either direct atomic-scale sliding along the GB or sliding with atom transfer across the boundary plane. The latter sliding process was mediated by movements of disconnections that enabled the transport of GB atoms, leading to a previously unrecognized mode of coupled GB sliding and atomic plane transfer. These results enable an atomic-scale understanding of how general GBs slide in polycrystalline materials.
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