Related papers: Understanding Interface Stability in RENi2/Ni thro…
The quantitative knowledge of interface anisotropy in lattice models is a major issue, both for the parametrization of continuum interface models, and for the analysis of experimental observations. In this paper, we focus on the anisotropy…
Instabilities of fluid-fluid interfaces are ubiquitous in passive soft matter. Adding activity to the interface or either fluid can dramatically change the stability of the interface. Using experiment and theory, we investigate the…
Fracture toughness is the material property characterizing resistance to failure. Predicting its value from the solid structure at the atomistic scale remains elusive, even in the simplest situations of brittle fracture. We report here…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
The growth of a U3O7 oxide layer during the anionic oxidation of UO2 pellets induced very important mechanical stresses due to the crystallographic lattice parameters differences between UO2 and its oxide. These stresses, combined with the…
We investigate the linear evolution of Richtmyer-Meshkov (RM) instability in the framework of an ideal two-fluid plasma model. The two-fluid plasma equations of motion are separated into a base state and a set of linearized equations…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…
Precipitation-strengthened alloys, such as Ni-base, Co-base and Fe-base superalloys, show the development of dendrite-like precipitates in the solid state during aging at near-$\gamma^{\prime}$ solvus temperatures. These features arise out…
First-principles modeling of a GeO2/Ge(001) interface reveals that sixfold GeO2, which is derived from cristobalite and is different from rutile, dramatically reduces the lattice mismatch at the interface and is much more stable than the…
Nanoscale diffusion at the interfaces in multilayers plays a vital role in controlling their physical properties for a variety of applications. In the present work depth-dependent interdiffusion in a Si/Fe/Si trilayer has been studied with…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…
The single crystal elastic constants, polycrystalline elastic moduli and related properties of orthorhombic MgSiN$_{2}$, MgGeN$_{2}$ and MgSnN$_{2}$ have been calculated using density functional theory and compared to the related wurtzite…
We report the structural and magnetic properties of RNi (R=Dy, Tb$_{1/3}$Dy$_{1/3}$Ho$_{1/3}$, and Gd$_{1/5}$Tb$_{1/5}$Dy$_{1/5}$Ho$_{1/5}$Er$_{1/5}$) to investigate the high-entropy effect at the rare-earth site. The lattice parameters are…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
Artificially engineered superlattices were designed and fabricated to induce different growth mechanisms and structural characteristics. DC sputtering was used to grow ferromagnetic (La$_{0.8}$Ba$_{0.2}$MnO$_3$) / ferroelectric…
In this work, we report on the epitaxial growth of multiferroic YMnO3 on GaN. Both materials are hexagonal with a nominal lattice mismatch of 4%, yet x-ray diffraction reveals an unexpected 30 degree rotation between the unit cells of YMnO3…
First principles calculations based on density functional theory are performed to investigate the structural, electronic and magnetic properties of wurtzite ZnO/NiO (0001) interface. By using DFT+U method we discover that the half-metallic…