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We first report a detailed transmission electron microscopy study of dislocation networks (DNs) formed at shallowly buried interfaces obtained by bonding two GaAs crystals between which we establish in a controlled manner a twist and a tilt…

We report a first-principles density functional theory study on the role of grain boundary and dislocation loop in H blistering in W. At low temperature, the {\Sugma}3(111) tilt grain boundary, when combined with a vacancy of vanishing…

Materials Science · Physics 2015-05-27 W. Xiao , W. T. Geng

The gradient crystal plasticity framework of Wulfinghoff et al. [53] incorporating an equivalent plastic strain and grain boundary yielding, is extended with additional grain boundary hardening. By comparison to averaged results from many…

Computational Physics · Physics 2015-12-18 E. Bayerschen , M. Stricker , S. Wulfinghoff , D. Weygand , T. Böhlke

We analyze the lineshape of x-ray diffraction profiles of GaN epitaxial layers with large densities of randomly distributed threading dislocations. The peaks are Gaussian only in the central, most intense part of the peak, while the tails…

Materials Science · Physics 2018-01-11 V. M. Kaganer , O. Brandt , A. Trampert , K. H. Ploog

Deformation microstructure heterogeneities play a pivotal role during dislocation patterning and interface network restructuring. Thus, they affect indirectly how an alloy recrystallizes if at all. Given this relevance, it has become common…

Computational Engineering, Finance, and Science · Computer Science 2020-06-24 Markus Kühbach , Franz Roters

Crystal defects play a large role in how materials respond to their surroundings, yet there are many uncertainties in how extended defects form, move, and interact deep beneath a material's surface. A newly developed imaging diagnostic,…

Data Analysis, Statistics and Probability · Physics 2020-08-13 Arnulfo Gonzalez , Marylesa Howard , Sean Breckling , Leora E. Dresselhaus-Marais

The behavior of dislocations is essential to understand material properties, but their subsurface dynamics that are representative of bulk phenomena cannot be resolved by conventional transmission electron microscopy (TEM). Dark field X-ray…

Materials Science · Physics 2026-01-13 Dayeeta Pal , Yifan Wang , Ramya Gurunathan , Leora Dresselhaus-Marais

Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped…

Materials Science · Physics 2015-03-10 Fanchao Meng , Bin Ouyang , Jun Song

A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable…

Materials Science · Physics 2012-08-02 Yuanyue Liu , Xiaolong Zou , Boris I. Yakobson

Because of the enormous range of time and space scales involved in dislocation dynamics, plastic modeling at macroscale requires a continuous formulation. In this paper, we present a rigorous formulation of the transition between the…

Materials Science · Physics 2016-06-22 P. L. Valdenaire , Y. Le Bouar , B. Appolaire , A. Finel

We develop a continuum model for the dynamics of grain boundaries in three dimensions that incorporates the motion and reaction of the constituent dislocations. The continuum model is based on a simple representation of densities of curved…

Materials Science · Physics 2021-11-08 Xiaoxue Qin , Luchan Zhang , Yang Xiang

Interstellar abundance determinations from fits to X-ray absorption edges often rely on the incorrect assumption that scattering is insignificant and can be ignored. We show instead that scattering contributes significantly to the…

High Energy Astrophysical Phenomena · Physics 2016-02-05 John A. Hoffman , Bruce T. Draine

A computational approach has been developed for the analysis of the properties of 3D dislocation substructures generated by the vector density continuum dislocation dynamics (CDD), within the framework of crystal plasticity. In the CDD…

Three-dimensional (3D) X-ray diffraction methods were used to analyze the evolution of the load-induced rearrangements of monoclinic twin microstructures within bulk nickel-titanium specimens in 3D and across six orders of magnitude in…

Grain boundaries (GBs) merge and grains disappear during microstructure evolution. However, the Peach-Koehler model predicts that particular stress states may reverse such a process by exerting differential Peach-Koehler forces on different…

Materials Science · Physics 2025-09-04 Wei Wan , Changxin Tang , Eric R Homer

The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…

Materials Science · Physics 2026-01-28 DeAn Wei , Michael Zaiser , Jing Tang , Xu Zhang

We rigorously derive a strain-gradient model of plasticity as a $\Gamma$-limit of continuum bodies containing finitely-many edge-dislocations (in two dimensions). The key difference from previous such derivations is the elemental notion of…

Analysis of PDEs · Mathematics 2026-03-03 Raz Kupferman , Cy Maor

Uniform powder spreading is a requisite for creating consistent, high-quality components via powder bed additive manufacturing (AM), wherein layer density and uniformity are complex functions of powder characteristics, spreading kinematics,…

Nanocrystalline materials are defined by their fine grain size, but details of the grain boundary character distribution should also be important. Grain boundary character distributions are reported for ball milled, sputter deposited, and…

Materials Science · Physics 2016-01-27 David B. Bober , Amirhossein Khalajhedayati , Mukul Kumar , Timothy J. Rupert

Liquid metal embrittlement (LME) is a common feature of systems in which a low melting point liquid metal is in contact with another, higher melting point, polycrystalline metal. While different systems exhibit different LME fracture…

Materials Science · Physics 2009-11-13 Ho-Seok Nam , David J. Srolovitz