Related papers: Shining light on short-range atomic ordering in se…
Blending of semiconductors for controlling the energy levels (band structure engineering) is an important technique, in particular, for optoelectronic applications. The underlying physics is the delocalized Bloch states, which average over…
Recent research in multi-principal element alloys (MPEAs) has increasingly focused on the exploration and exploitation of short-range order (SRO) to enhance material performance. However, the understanding of SRO formation and the precise…
The chemical short-range order (CSRO) in the crystalline materials influences the properties and its effect is particularly important in the context of the multicomponent materials. We propose a scheme for CSRO parameter or…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
Local chemical order (LCO) is a key descriptor linking composition, atomic arrangement, and function in high-entropy alloys (HEAs), yet remains difficult to quantify. This Perspective highlights how X-ray absorption spectroscopy (XAS)…
We perform a systematic theoretical analysis of the nature and importance of alloy disorder effects on the electronic and optical properties of GaN$_{y}$As$_{1-x-y}$Bi$_{x}$ alloys and quantum wells (QWs), using large-scale atomistic…
This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon ($a$-Si) using ultra-large atomistic models obtained from Monte Carlo and molecular-dynamics simulations. The…
Alloying enables engineering of the electronic structure of semiconductors for optoelectronic applications. Due to their similar lattice parameters, the two-dimensional semiconducting transition metal dichalcogenides of the MoWSeS group…
Band structures and optical matrix elements of strained multiple quantum-wires (QWR's) are investigated theoretically via the effective bond-orbital model, which takes into account the effects of valence-band anisotropy and the band mixing.…
The shear-banding instability in quasi-statically driven bulk metallic glasses emerges from collective dynamics, mediated by shear transformation zones and associated non-local elastic interactions. It is also phenomenologically known that…
The local atomic order of an amorphous Ga$_{50}$Se$_{50}$ alloy produced by Mechanical Alloying (MA) was studied by the Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Diffraction (XRD) techniques and by Reverse Monte Carlo (RMC)…
Hydrogen embrittlement (HE) in austenitic stainless steels is advanced by hydrogen enhanced localized plasticity (HELP), typically accompanied by a transition from homogeneous to localized slip. Short-range order (SRO) in face-centered…
Distribution of Cr atoms in Fe_{100-x}Cr_x alloys with x \le 25 within the first two coordination shells, 1NN-2NN, around probe 57Fe atoms was studied by means of the M\"ossbauer Spectroscopy. Clear evidence was found that the distribution…
Equiatomic NiCoCr solid solutions have been recently shown to display exceptional mechanical properties, that have been suggested to be linked to nanostructural short-range order (SRO) features that may arise from thermal treatments, such…
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using…
We have studied the In$_{x}$Ga$_{1-x}$As/In$_{y}$Al$_{1-y}$As (001) interface using first-principles ab-initio pseudopotential calculations, focusing on the effects of alloy composition and strain state on the electronic properties. In…
To obtain comprehensive performance, heavy elements were added into superalloys for solid solution hardening. In this article, it is found by scanning transmission electron microscope observation that rather than distribute randomly…
In this work we have combined the generalized augmented space method introduced by one of us with the recursion method of Haydock et al (GASR), within the framework of the local density functional based linear muffin-tin orbitals basis…
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, the use of many of these alloys in structural applications is limited as a…
The growth of Sn-rich group-IV semiconductors at the nanoscale provides new paths for understanding the fundamental properties of metastable GeSn alloys. Here, we demonstrate the effect of the growth conditions on the morphology and…