The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences─epitaxial tensile strain versus oxygen octahed ...
Recent surging interest in strengthening of High Entropy Alloys (HEAs) with possible chemical ordering motivates the development of new theory. Here, an existing theory for random alloys that accounts for solute-dislocation and solute–solute interactions i ...
The pyroresistive response of conductive polymer composites (CPCs) has attracted much interest because of its potential applications in many electronic devices requiring a significant responsiveness to changes in external physical parameters such as temper ...
Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
This work introduces a new methodology to predict the fatigue life of viscoelastic materials by considering the creep effect on fatigue behavior under the concurrent effects of stress level, stress ratio, and temperature. The model established based on the ...
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...
Which phenomenon slows down the dynamics in supercooled liquids and turns them into glasses is a long-standing question of condensed matter. Most popular theories posit that as the temperature decreases, many events must occur in a coordinated fashion on a ...
We introduce a spin-symmetry-broken extension of the connected determinant algorithm [Riccardo Rossi, Determinant diagrammatic Monte Carlo algorithm in the thermodynamic limit, Phys. Rev. Lett. 119, 045701 (2017).PRLTAO0031-900710.1103/PhysRevLett.119.0457 ...
Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
In the field of electrochemical CO2 reduction, both continuum models and molecular dynamics (MD) models have been used to understand the electric double layer (EDL). MD often focuses on the region within a few nm of the electrode, while continuum models ca ...
We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...
The lattice studies provided evidence of a smooth crossover between the hadronic and quark-gluon phases at high temperatures and zero chemical potential for baryonic number. We argue that these simulations may not rule out relatively weekly first-order pha ...
The microstructure evolution associated with the cold forming sequence of an Fe-14Cr-1W-0.3Ti-0.3Y2O3 grade ferritic stainless steel strengthened by dispersion of nano oxides (ODS) was investigated. The material, initially hot extruded at 1100 degrees C an ...
Chondrocytes within articular cartilage possess the capacity to perceive and react to signals generated by the typical load-bearing actions of daily life, such as walking or running. Articular cartilage is predominantly oriented toward compression-based fu ...
BiFeO3 is a ferroelectric with a Curie temperature of 830 C-degrees, however, its piezoelectric performance at high temperature remains unclear. The current work reveals a disappearance/recovery of piezoelectricity in BiFeO3 at elevated temperature and upo ...
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...
The magnet feeders are part of the critical systems of a fusion reactor since they represent the interface between the in-cryostat components at 4.5 K and the room-temperature cryogenic plant and power supply. The European DEMO tokamak foresees 16 toroidal ...
Suspended epitaxial gallium nitride (GaN) on silicon (Si) photonic crystal devices suffer from large residual tensile strain, especially for long waveguides, because fine structures tend to crack due to large stress. By introducing spring-like tethers, des ...
Disorder at etched edges of graphene quantum dots (GQD) enables random all-to-all interactions between localized charges in partially filled Landau levels, providing a potential platform to realize the Sachdev-Ye-Kitaev (SYK) model. We use quantum Hall edg ...
Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...
