Related papers: First-principles data for solid-solution strengthe…
Density functional theory calculations demonstrate that rocksalt MgN is a magnetic material at the verge of half-metallicity, with an electronic structure robust against strong correlations and spin-orbit interaction. Furthermore the…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…
Despite enormous efforts over the last decades to establish the relationship between concrete proportioning and strength, a robust knowledge-based model for accurate concrete strength predictions is still lacking. As an alternative to…
A scale bridging strategy based in molecular statics and molecular dynamics simulations in combination with transition state theory has been developed to determine the flow stress of Al-Cu alloy containing Guinier-Preston zones. The…
The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord…
Accurately predicting when and how materials fail is critical to designing safe, reliable structures, mechanical systems, and engineered components that operate under stress. Yet, fracture behavior remains difficult to model across the…
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused on…
A crystallographic displacive model is proposed for the extension twins in magnesium. It is based on a hard-sphere assumption previously used for martensitic transformations. The atomic displacements are established, and the homogeneous…
Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been…
The effect of Ca and Zn in solid solution on the critical resolved shear stress (CRSS) of <a> basal slip, tensile twinning and <c+a> pyramidal slip in Mg alloys has been measured through compression tests on single crystal micropillars with…
We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…
The growth of magnesium on ruthenium has been studied by low-energy electron microscopy (LEEM) and scanning tunneling microscopy (STM). In LEEM, a layer-by-layer growth is observed except in the first monolayer, where the completion of the…
Architected materials produced by powder bed fusion metal additive manufacturing technique offer realization of complex structural hierarchies that mimic the principles of crystal plasticity while still being ultralight-weight, though…
Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a…
Refractory multi-principal element alloys (RMPEAs) have attracted growing interest for their exceptional high-temperature strength, yet their complex compositions hinder a mechanistic understanding of plastic deformation. Here, we perform…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
Using first-principles based Density Functional Theory (DFT), we have investigated the structural instabilities in the austenite phases of Mn$_{2}$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys (MSMA). A complete softening…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
Through millennia humans exploited the natural property of metals to get stronger or hardened when mechanically deformed. Ultimately rooted in the motion of dislocations, mechanisms of metal hardening remained in the crosshairs of physical…