Related papers: Ni coarsening in the three-phase solid oxide fuel …
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…
In this work, we apply phase field simulations to examine the coarsening behavior of morphologically complex two-phase microstructures in which the phases have highly dissimilar mobilities, a condition approaching that found in experimental…
Nanoscale ferroelectric topologies such as vortices, anti-vortices, bubble patterns etc. are stabilized in thin films by a delicate balance of both mechanical and electrical boundary conditions. A systematic understanding of the phase…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
A thin-interface phase-field model of electrochemical interfaces is developed based on Marcus kinetics for concentrated solutions, and used to simulate dendrite growth during electrodeposition of metals. The model is derived in the grand…
Direct experimental characterization of indentation-induced martensitic microstructures in pseudoelastic shape memory alloys (SMAs) is not possible, and thus there is a lack of evidence and understanding regarding the microstructure pattern…
Microstructural evolution of NMC secondary particles during the battery operation drives the electrochemical performance and impacts the Li-ion battery lifetime. In this work, we develop an in situ methodology using the FIB/SEM instrument…
Complex microstructure evolution has been observed \rev{both bare and coated } Ni-based single crystal superalloys. Rafting and $\gamma'$ depletion are investigated in this study through a brief experimental analysis and a detailed phase…
The basic physics of nucleation in solid \hl{single-crystal} nanoparticles is revealed by a phase-field theory that includes surface energy, chemical reactions and coherency strain. In contrast to binary fluids, which form arbitrary contact…
In this paper the development of a physically consistent phase-field theory of solidification shrinkage is presented. The coarse-grained hydrodynamic equations are derived directly from the N-body Hamiltonian equations in the framework of…
In this study, a multiphysics model fully coupling mass transport, deformation, phase field, and fatigue damage was developed to investigate the cracking and fracturing behaviours of Si particles during the single lithiation-delithiation…
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…
Multilayered heterostructures of Ce0.85Sm0.15O2-delta and Y0.16Zr0.92O2-delta of a high crystallographic quality were fabricated on (001) - oriented MgO single crystal substrates. Keeping the total thickness of the heterostructures…
Ferroelectricity in hafnia is often regarded as a breakthrough discovery in ferroelectrics, potentially able to revolutionize the whole field. Despite increasing interests, a comprehensive understanding of the many factors driving the…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The…
Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short,…
Normal operations of electrochemical devices such as solid oxide fuel cells (SOFC), solid oxide electrolyzer cells (SOEC) and lithium ion batteries (LIB) sometimes fail because of unexpected formation of internal phases. These phases…
In this work we outline the mechanisms contributing to the oxygen reduction reaction in nanostructured cathodes of La0.8Sr0.2MnO3 (LSM) for Solid Oxide Fuel Cells (SOFC). These cathodes, developed from LSM nanostructured tubes, can be used…