Related papers: Understanding Magnesium Dissolution through Machin…
The abundance of the neutron-rich magnesium isotopes observed in metal-poor stars is explained quantitatively with a chemical evolution model of the local Galaxy that considers - for the first time - the metallicity-dependent contribution…
Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous…
By combining x-ray excited Auger electron diffraction experiments and multiple scattering calculations we reveal a layer-resolved shift for the Mg KL23L23 Auger transition in MgO ultrathin films (4-6 \AA) on Ag(001). This resolution is…
We use first principles calculations to study the influence of thermomechanical loads on the energetics of precipitation in magnesium-aluminum alloys. Using Density Functional Theory simulations, we present expressions of the energy of…
The structural evolution of oxides in dispersion-strengthened superalloys during laser-powder bed fusion is considered in detail. Alloy chemistry and process parameter effects on oxide structure are assessed through a parameter study on the…
The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive density functional theory study in which the initial stages…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
In the field of materials science, exploring the relationship between composition, microstructure, and properties has long been a critical research focus. The mechanical performance of solid-solution Mg-Gd alloys is significantly influenced…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
Plastic deformation of metallic alloys usually takes place through slip, but occasionally involves twinning. In particular, twinning is important in hexagonal close packed materials where the easy slip systems are insufficient to…
A machine-learned interatomic potential for Ge-rich Ge$_x$Te alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials. The results are of interest for the operation of embedded…
Magnesium and its alloys are being considered for biodegradable biomaterials. However, high and uncontrollable corrosion rates have limited the use of magnesium and its alloys in biological environments. In this research, high purified…
The growth techniques for MgxZn1-xO thin films have advanced at a rapid pace in recent years, enabling the application of this material to a wide range of optical and electrical applications. In designing structures and optimizing device…
Hydrogen atoms absorbed by metals in the hydrogen-containing environments can lead to the premature fracture of the metal components used in load-bearing conditions. Since metals used in practice are mostly polycrystalline, grain boundaries…
Thin film deposition is an essential step in the semiconductor process. During preparation or loading, the substrate is exposed to the air unavoidably, which has motivated studies of the process control to remove the surface oxide before…
The mechanical properties of Mg-Al alloys are greatly influenced by the complex intermetallic phase Mg$_{17}$Al$_{12}$, which is the most dominant precipitate found in this alloy system. The interaction of basal edge and 30$^\text{o}$…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early…
We report the first preparation of nanoporous Al-Mg alloy films by selective dissolution of Mg from a Mg-rich AlxMg1-x alloy. We show how to tune the stoichiometry, the porosity and the oxide contents in the final film by modulating the…
The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a…