Related papers: Strengthening magnesium by design: integrating all…
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and energetic properties of Mg(AlH4)2. Density functional theory…
When H, the lightest, smallest and most abundant atom in the universe, makes its way into a high-strength alloy (>650 MPa), the material's load-bearing capacity is abruptly lost. This phenomenon, known as H embrittlement, was responsible…
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…
Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…
The effect of composition on microstructure both at the length scale of the secondary dendrite arm spacing and nano-sized dispersoids during homogenization of Al-Zn-Cu-Mg-Zr alloys has been studied. A comprehensive model that can predict…
While isovalent doping of GaAs (e.g. by In) leads to a repulsion between the solute atoms, two Cr, Mn, or Fe atoms in GaAs are found to have lower energy than the well-separated pair, and hence attract each other. The strong bonding…
A comprehensive study on thermomechanical processing of pure Mg was conducted through sequential hot extrusion, hot rolling, and cold drawing operations. Three different extrusion ratios (6:1, 25:1, and 39:1) were investigated at…
The effect of Al atoms in solid solution on the critical resolved shear stress for twin nucleation and growth was analyzed by means of the combination of diffusion couples with compression tests in micropillars oriented for twinning. The…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
Reversible hydrogen uptake and the metal/dielectric transition make the Mg/MgH$_2$ system a prime candidate for solid state hydrogen storage and dynamic plasmonics. However, high dehydrogenation temperatures and slow dehydrogenation hamper…
Natural ceramic composites present complex microstructures that lead to tortuous crack paths and confer them high toughness. Current microreinforced composites do not yet reach the same level of complexity in their microstructures,…
We describe a novel mechanism for the synthesis of a stable high-entropy alloy powder from an otherwise immiscible Mg-Ti rich metallic mixture by employing high-energy mechanical milling. The presented methodology expedites the synthesis of…
The MHD version of the adaptive mesh refinement (AMR) code, MG, has been employed to study the interaction of thermal instability, magnetic fields and gravity through 3D simulations of the formation of collapsing cold clumps on the scale of…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
A polycrystalline plasticity model, which incorporates the contribution of deformation twinning, is proposed. For this purpose, each material point is treated as a composite material consisting of a parent constituent and multiple twin…
The article focuses on the effect of alloying and microstructure on formability of advanced high strength steels (AHSSs) processed via quenching and partitioning (Q&P). Three different Q&P steels with different combination of alloying…
Fully bioresorbable polymer matrix composites have long been considered as potential orthopaedic implant materials, however their combination of mechanical strength, stiffness, ductility and bioresorbability is also attractive for cardiac…
Precipitates are main microstructural features to provide high temperature creep strength and radiation resistance in structural materials for fusion energy systems. However, the mechanisms of precipitate stability under irradiation in…
The mechanisms of dislocation/precipitate interactions were analyzed in an Al-Cu alloy containing a homogeneous dispersion of $\theta'$ precipitates by means of discrete dislocation dynamics simulations. The simulations were carried out…
The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries by the ingress of liquid metal and preceding segregation in the…