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The efficacy of strained layer threading dislocation filter structures in single crystal epitaxial layers is evaluated using numerical modeling for (001) face-centred cubic materials, such as GaAs or Si(1-x)Ge(x), and (0001) hexagonal materials such as GaN. We find that threading dislocation densities decay exponentially as a function of the strain relieved, irrespective of the fraction of threading dislocations that are mobile. Reactions between threading dislocations tend to produce a population that is a balanced mixture of mobile and sessile in (001) cubic materials. In contrast, mobile threading dislocations tend to be lost very rapidly in (0001) GaN, often with little or no reduction in the immobile dislocation density. The capture radius for threading dislocation interactions is estimated to be approx. 40nm using cross section transmission electron microscopy of dislocation filtering structures in GaAs monolithically grown on Si. We find that the minimum threading dislocation density that can be obtained in any given structure is likely to be limited by kinetic effects to approx. 1.0e+04 to 1.0e+05 per square cm.
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The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {it ab initio} density functional studies of isolated screw dislocations in Mo and Ta. These existing relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the groups V and VI transition metals. We find that the correct form for these structure-property relationships is fully quantum mechanical, involving the coupling of electronic states with the strain field at the core of long $a/2<111>$ screw dislocations.
Dendrite formation during electrodeposition while charging lithium metal batteries compromises their safety. While high shear modulus solid-ion conductors (SICs) have been prioritized to resolve pressure-driven instabilities that lead to dendrite propagation and cell shorting, it is unclear whether these or alternatives are needed to guide uniform lithium electrodeposition, which is intrinsically density-driven. Here, we show that SICs can be designed within a universal chemomechanical paradigm to access either pressure-driven dendrite-blocking or density-driven dendrite-suppressing properties, but not both. This dichotomy reflects the competing influence of the SICs mechanical properties and partial molar volume of Li+ relative to those of the lithium anode on plating outcomes. Within this paradigm, we explore SICs in a previously unrecognized dendrite-suppressing regime that are concomitantly soft, as is typical of polymer electrolytes, but feature atypically low Li+ partial molar volume, more reminiscent of hard ceramics. Li plating mediated by these SICs is uniform, as revealed using synchrotron hard x-ray microtomography. As a result, cell cycle-life is extended, even when assembled with thin Li anodes and high-voltage NMC-622 cathodes, where 20 percent of the Li inventory is reversibly cycled.
Dislocation motion in body centered cubic (bcc) metals displays a number of specific features that result in a strong temperature dependence of the flow stress, and in shear deformation asymmetries relative to the loading direction as well as crystal orientation. Here we develop a generalized dislocation mobility law in bcc metals, and demonstrate its use in discrete Dislocation Dynamics (DD) simulations of plastic flow in tungsten (W) micro pillars. We present the theoretical background for dislocation mobility as a motivating basis for the developed law. Analytical theory, molecular dynamics (MD) simulations, and experimental data are used to construct a general phenomenological description. The usefulness of the mobility law is demonstrated through its application to modeling the plastic deformation of W micro pillars. The model is consistent with experimental observations of temperature and orientation dependence of the flow stress and the corresponding dislocation microstructure.
The field of Materials Science is concerned with, e.g., properties and performance of materials. An important class of materials are crystalline materials that usually contain ``dislocations -- a line-like defect type. Dislocation decisively determine many important materials properties. Over the past decades, significant effort was put into understanding dislocation behavior across different length scales both with experimental characterization techniques as well as with simulations. However, for describing such dislocation structures there is still a lack of a common standard to represent and to connect dislocation domain knowledge across different but related communities. An ontology offers a common foundation to enable knowledge representation and data interoperability, which are important components to establish a ``digital twin. This paper outlines the first steps towards the design of an ontology in the dislocation domain and shows a connection with the already existing ontologies in the materials science and engineering domain.
Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple temperatures and diffusion barriers and prefactors are determined from direct measurements of hop rates. The non-monotonic size dependence of the diffusion barrier is in good agreement with simulations and can lead to enhanced mass transport upon coarsening, in surprising contrast to the traditional island diffusion models where diffusivity reduces with cluster size.
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