-
Article
Open AccessPhase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue
Modeling of ductile fracture in polycrystalline structures is challenging, since it requires integrated modeling of cracks, crystal plasticity, and grains. Here we extend the typical phase-field framework to t...
-
Chapter and Conference Paper
Simulating Microstructure Evolution in Ni-YSZ Electrodes of Solid Oxide Cells Under Operating Conditions
A model for simulating microstructure evolution under fuel cell, electrolysis, and reversible mode has been developed by coupling our recently developed phase field model, multi-physics model, and microstr...
-
Article
Open AccessAtomic-scale phase separation induced clustering of solute atoms
Dealloying typically occurs via the chemical dissolution of an alloy component through a corrosion process. In contrast, here we report an atomic-scale nonchemical dealloying process that results in the cluste...
-
Article
First-Principles Calculated Structures and Carbon Binding Energies of Σ11 \({{\left\{ {10\bar{1}1} \right\}} \mathord{\left/ {\vphantom {{\left\{ {10\bar{1}1} \right\}} {\left\{ {10\bar{1}\bar{1}} \right\}}}} \right. \kern-0pt} {\left\{ {10\bar{1}\bar{1}} \right\}}}\) Tilt Grain Boundaries in Corundum Structured Metal Oxides
To give a basic understanding of the experimentally observed difference between Cr2O3 and Al2O3 scales on carbon permeation, we employed the first-principles calculation methods to predict atomistic structures, f...
-
Chapter and Conference Paper
Direct Performance Simulation Based on the Microstructure of SOFC Electrodes: A Phase Field Approach
A phase field model is developed to simulate the performance of SOFC electrodes. By solving the conduction equations on both the electrolyte and electrode phases, and incorporating the three-dimensional micros...
-
Article
Dislocation nucleation facilitated by atomic segregation
Surface segregation—the enrichment of one element at the surface, relative to the bulk—is ubiquitous to multi-component materials. Using the example of a Cu–Au solid solution, we demonstrate that compositional...
-
Article
Open AccessBivalence Mn5O8 with hydroxylated interphase for high-voltage aqueous sodium-ion storage
Aqueous electrochemical energy storage devices have attracted significant attention owing to their high safety, low cost and environmental friendliness. However, their applications have been limited by a narro...
-
Chapter
Oxygen Electroreduction on M-N4 Macrocyclic Complexes
Inspired by biological catalysts, such as myoglobin and hemoglobin, many M-N4 macrocycles have been investigated as promising catalysts for the oxygen reduction reactions (ORRs) in alkaline and acid media for sev...
-
Article
Open AccessSurface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing
The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and...
-
Article
Examination of Solid-Solution Phase Formation Rules for High Entropy Alloys from Atomistic Monte Carlo Simulations
In this study, we used atomistic simulation methods to examine solid-solution phase formation rules for CoCrFeNi high entropy alloy. Using the Monte Carlo simulations based on the modified embedded atom method...
