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The jets of blazars are renowned for their multi-wavelength flares and rapid extreme variability; however, there are still some important unanswered questions about the physical processes responsible for these spectral and temporal changes…
Cementitious materials are widely used for hazardous-waste encapsulation, yet the molecular mechanisms governing heavy-metal ion retention across different gel chemistries remain insufficiently resolved. Here, classical molecular dynamics…
The dielectric response of hard (Fe-doped) and soft (Nb-doped) rhombohedral Pb(Zr0.58Ti0.42)1-xMexO3 (PZT; Me= Fe or Nb) ceramics was studied at subswitching conditions over a wide range of temperatures (50 C to 450 C) and frequencies (10…
In binary metallic systems like the Pd--Er alloys charged with hydrogen the observed structure evolution exhibits complex dynamics. It is characterized by non-monotonic time variations in an Er-rich fraction respect with an Er-poor fraction…
Brittle topologically close-packed precipitates form in many advanced alloys. Due to their complex structures little is known about their plasticity. Here, we present a strategy to understand and tailor the deformability of these complex…
Atmospheric escape is considered to be one of the main channels for evolution in sub-Jovian planets, particularly in their early lives. While there are several hypotheses proposed to explain escape in exoplanets, testing them with…
The removal of microbubbles from substrates is crucial for the efficiency of many catalytic and electrochemical gas evolution reactions in liquids. The current work investigates the coalescence and detachment of bubbles generated from…
Polycrystalline hcp metals - an important class of engineering materials - typically exhibit complex plasticity because of a limited number of slip systems. Among these metals, deformation is even more complicated in cobalt as it commonly…
In an earlier pre-print we developed a variant of the point defect model that corrected a flaw in one of the defect reactions and to be specific reaction 3 of the original point defect model was replaced by reaction 3prime of the variant.…
We demonstrate that the straightforward application of the Nudged Elastic Band (NEB) method does not determine the correct Peierls barrier of 1/2<111> screw dislocations in BCC metals. Although this method guarantees that the states…
Chemo-mechanical effects are known to be significant in a number of applications in modern geomechanics, ranging from slope stability assessment to soil improvement and CO2 sequestration. This work focuses on coupled chemo-mechanical…
Metallic/intermetalic materials with BCC structures hold an intrinsic instability due to phonon softening along [110] dirrection, causing BCC to lower-symmetry phases transformation when the BCC structures are thermally or mechanically…
Dielectric properties are intimately related to the content and composition of the liquid phase present in micro- and mesoporous materials. The presence of ions is recognized to affect the dielectric response of electrolytes in a complex…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…
Under typical PEM fuel cell operating conditions, part of membrane electrode assembly is subjected to humidity cycling due to variation of inlet gas RH and/or flow rate. Cyclic membrane hydration/dehydration would cause cyclic…
We have examined the local structure of PMN-PT and PZN-PT solid solutions using density functional theory. We find that the directions and magnitudes of cation displacement can be explained by an interplay of cation-oxygen bonding,…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
We investigate, via three-dimensional atomistic computer simulations, phase separation in an alloy under external load. A regular two-dimensional array of cylindrical precipitates, forming a mesoscopic precipitate lattice, evolves in the…
Block copolymer (BCP) melts play a critical role in the design of thermoplastics, owing in large part to the creation of alternating nano-scale domains of soft and stiff components. Considerable attention has been given to the…
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…