Competition and coordination of disconnection modes in shear-coupled migration of asymmetric tilt grain boundaries
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ACTA MATERIALIA
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Insights into Ni migration in long-term tested Ni-yttria stabilized zirconia electrodes by three-dimensional reconstruction aided phase-field simulations
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Structural and Electronic Origins of Enhanced Thermoelectric Performance in Metastable p-type TiNiSn–HfNiSn Solid Solutions
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Frustrating dislocation resistance inhomogeneity at multiscale levels to enable strength-ductility synergy in multi-principal element alloys
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Impact of oxygen and sulfur on dislocation glide in zirconium – I. Dislocation dynamics from in situ tensile tests
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Stress Corrosion Cracking Mechanisms in Additively Manufactured Alloy 718 Revealed through Oxidation and Deformation Decoupling
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Kinetics of Monolayer and Bilayer Graphene Nano-Ribbon Formation on 3C-SiC: Influence of Substrate Geometry and Growth Conditions
For the first time, epitaxial graphene (EG) growth kinetics on {110} facets of 3C-SiC is investigated using molecular dynamics simulations. Graphene nanoribbon (GNR) formation is simulated using a machine learned force field for the Si-C system and is quantified via a new graph-based carbon-ring type and layer analysis method. We examine the effects of substrate facet height an…
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Multiscale generative inverse design for porous media via property-conditioned unit-cell assemblies: Application to VRFB electrodes
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From heat capacity to Gibbs energy: An experimental thermodynamic route for single-phase high-entropy alloys
A comprehensive experimental methodology is developed to determine thermodynamic functions of single-phase AlₓCoCrFeNi high-entropy alloys (HEAs). The approach integrates calorimetry, thermophysical measurements, and physically based entropy models. Low-temperature heat capacity, Cp(T), was measured from 4 to 473 K, while high-temperature Cp(T) was obtained near the solidus. Co…
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Material-Level Characterization of the Intrinsic Mechanical Quality Factor of Al1-xScxN
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A unified predictive framework for α′ precipitation in Fe–Cr–Al alloys based on effective diffusion length: From dense-cascade irradiation to thermal aging
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Impact of oxygen and sulfur on dislocation glide in zirconium — II. Insights from atomistic simulations
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Formation of the Cellular Structure in the Sm2Co17-type Permanent Magnets: a Phase-Field Study
The cellular structure with ordered rhombohedral (R) phase in the cells and disordered hexagonal (H) phase in the cell boundary is key to the high coercivity and large magnetic energy product of the Sm2Co17-type permanent magnets. However, a theoretical understanding on the formation of the cellular structure is still lacking. Here in this work, we developed a phase field model…
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A closed-loop multiscale computational framework for predicting barocaloric effects: Entropy decomposition and transformation mechanisms
The predictive design of metallic barocaloric materials requires a unified framework linking thermodynamics, atomistic mechanisms, and transformation kinetics. Here, we develop a closed-loop multiscale Integrated Computational Materials Engineering (ICME) framework combining quasi-harmonic thermodynamic modeling, density functional theory, and molecular dynamics simulations to …
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Enabling programmable crystal morphologies by exploiting external magnetic fields to tune interfacial energies
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Jahn–Teller distortion of Mn³⁺ ions as a decisive factor for the electrochemical performance of Mn substituted Na2.5-x(Fe1-yMny)1.75(SO4)3 alluaudites
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Phase-boundary assisted flash sintering of Al2O3-TiO2 nanocomposites
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Boosting proton hydration in PrBaCo2O6-δ through dual Ca and Zn substitution
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Electrostatic levitation processing and deep learning investigation of liquid W-Zr refractory alloys
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Chemical gradient interfaces unlock strength-ductility synergy via multi-stage back stress and cross-interface dislocation transfer in LPBF Ti-Al-Fe alloys
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