Related papers: Structure-Dynamics Relationship in Al-Mg-Si Liquid…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
Dynamic experiments with Al-W granular/porous composites revealed qualitatively different behavior with respect to shear localization depending on bonding between Al particles. Two-dimensional numerical modeling was used to explore the…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
"Micro-alloying", referring to the addition of small concentration of a foreign metal to a given metallic glass, was used extensively in recent years to attempt to improve the mechanical properties of the latter. The results are haphazard…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
The slow down of dynamics in glass forming liquids as the glass transition is approached has been characterised through the Adam-Gibbs relation, which relates relaxation time scales to the configurational entropy. The Adam-Gibbs relation…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
The relationship between the microscopic arrangement of molecules in a supercooled liquid and its slow dynamics at low temperature near glass transition is studied by Molecular Dynamics (MD) simulations. A Lennard-Jones liquid with…
The secondary phase, such as Ni$_3$Al-based $L1_2$ $\gamma^\prime$, is crucially important for precipitation strengthening of superalloys. Composition-structure-property relations provide useful insights for guided alloy design. Here we use…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…
The microstructure of Mg-Al-Ca alloys consists of a hard intra- and intergranular eutectic Laves phase network embedded in a soft $\alpha$-Mg matrix. For such heterogeneous microstructures, the mechanical response and co-deformation of both…
Superconductivity and structural properties of Mg1-xAlxB2 materials have been systematically investigated. Evident modifications in both superconductivity and microstructure are identified to originate from the Al ordering along the c-axis…
In this work, the effect of building direction on the microstructure evolution of laser-powder bed fusion (LPBF) processed AlSi10Mg alloy was investigated. The building direction, as shown in experimentally fabricated parts, can influence…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys…
Magnesium is the lightest structural alloy, yet its practical use is limited by its low ductility. Recent studies suggest ductility enhancement in dilute Mg alloys may stem from favorable solute modification of <c+a> pyramidal I/II screw…
We investigate how structural ordering, i.e. crystallization, affects the flow of bidisperse granular materials in a quasi-two-dimensional silo. By systematically varying the mass fraction of two particle sizes, we finely tune the degree of…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…