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Potassium tantalate KTaO3 is a cubic, paraelectric perovskite ceramic that exhibits surprising ductility at room temperature as most recently reported. Much like strontium titanate (SrTiO3), plastic deformation is accommodated by…
Recently, a dislocation free deformation mechanism was proposed by Kiritani et al., based on a series of experiments where thin foils of fcc metals were deformed at very high strain rates. In the experimental study, they observed a large…
Dislocation-mediated plastic deformation in ceramic materials has sparked renewed research interest due to the technological potential of dislocations. Despite the long research history of dislocations as one-dimensional lattice defects in…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective…
Understanding the mechanisms of plasticity in structural steels is essential for the operation of next-generation fusion reactors. Elemental composition, particularly the amount of Cr present, and irradiation can have separate and…
Dislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal resistance at individual buried…
Dislocation motion--the atomic-scale mechanism of crystal plasticity--governs the strength and ductility of materials. In functional materials, external stimuli beyond mechanical stress can also affect dislocation glide. In the wide band…
Dislocation jogs have strong effects on dislocation motion that governs the strain-hardening behavior of crystalline solids, but how to properly account for their effect in mesoscale models remains poorly understood. We develop a mobility…
Research in the field of Materials Science and Engineering focuses on the design, synthesis, properties, and performance of materials. An important class of materials that is widely investigated are crystalline materials, including metals…
Polar discontinuities and structural changes at oxide interfaces can give rise to a large variety of electronic and ionic phenomena. Related effects have been intensively studied in epitaxial systems, including ferroelectric domain walls…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…
In situ straining experiments were performed in a TEM on an equimolar CoCrFeMnNi (Cantor) high entropy alloy at room and cryogenic temperature. Perfect and partial dislocation activity were recorded in both cases. Twinning directly follows…
Controlling the surface structure on the atomic scale is a major difficulty for most transition metal oxides; this is especially true for the ternary perovskites. The influence of surface stoichiometry on the atomic structure of the…
A large challenge in determining the physics of helimagnetic SrFeO3 is in stabilizing the stoichiometric chemical phase over long enough time scales to conduct extensive measurements. Degradation in SrFeO3 manifests mainly as a crossover…
Dislocation-solute interaction plays fundamental roles in mechanical properties of alloys. Here, we disclose the essential features of dislocation-carbon interaction in austenitic Fe at the atomistic scale. We show that passage of a…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
The stoichiometric antiferromagnetic insulator EuTiO$_3$ is proximate to a ferroelectric phase. Whereas cation substitution has been used as a tuning parameter to introduce charge carriers and manipulate the magnetism, the effects of…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…