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Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…
There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Microscopic description in the study of immiscibility and segregating properties of liquid metallic binary alloys has gained a renewed scientific and technological interests during the last eight years for the physicists, metallurgists and…
We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been…
In the past decade, there has been a significant interest in the use of machine learning approaches in materials science research. Conventional deep learning approaches that rely on complex, nonlinear models have become increasingly…
The shear-modulus and yield-stress of amorphous solids are important material parameters, with the former determining the rate of increase of stress under external strain and the latter being the stress value at which the material flows in…
Maximization saturation magnetic induction (Bs) of soft magnetic alloys is essential for the high power-density electromagnetic devices. However, identifying the alloy compositions with high Bs often replies on the lab-intensive melt…
We study an alloy system where short-ranged, thermally-driven diffusion competes with externally imposed, finite-ranged, athermal atomic exchanges, as is the case in alloys under irradiation. Using a Cahn-Hilliard-type approach, we show…
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys,…
The recent discovery of binary objects in the Kuiper-belt opens an invaluable window into past and present conditions in the trans-Neptunian part of the Solar System. For example, knowledge of how these objects formed can be used to impose…
During the reversible insertion of ions, lattices in intercalation materials undergo structural transformations. These lattice transformations generate misfit strains and volume changes that, in turn, contribute to the structural decay of…
The structural properties of the simulated $\rm Cu_{\alpha}Zr_{1-\alpha}$ glassy alloys are studied in the wide range of the copper concentration $\alpha$ to clarify the impact of the composition on the number density of the icosahedral…
High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…
Phase separation in binary mixtures in the presence of Janus particles has been studied in terms of a Cahn-Hilliard model coupled to the Langevin equations describing the particle dynamics. We demonstrate that the phase separation process…
Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…