Related papers: Medium-range structural order in amorphous arsenic
Amorphous materials lack long-range order but short-range order can still persist through the recurrence of similar local packing motifs. While the short-range order in bulk amorphous phases has been well studied and identified as an…
Maxwell counting predicts an isostatic threshold at $\langle r\rangle = 2.4$ for covalent network glasses, but which structural correlations actually produce rigidity near this point is still unclear. In this work, we test four candidates:…
Simplicity in chemical composition does not always translate into simplicity in the structures and dynamics of liquids and solids. Some elementary liquid metals, such as gallium, show unusual behaviors in thermodynamic and transport…
We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is…
The development and implementation of the methods for designing amorphous metal alloys with desired mechanical properties is one of the most promising areas of modern materials science. Here, the machine learning methods appear to be a…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
The atomic distribution in amorphous FeZr alloys is found to be close to random, nevertheless, the composition can not be viewed as being homogenous at the nm-scale. The spatial variation of the local composition is identified as the root…
We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 $^\circ$C. The amorphous form, which we term a-ZIF, is recoverable to ambient conditions or may be…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
To investigate the formation of Mg-based long-period stacking ordered (LPSO) structure, we systematically study the preference of the short-range order (SRO) in metastable disordered phases of Mg-RE-Zn (RE = Y, La, Er, Ho, Dy, Tb) and…
The mechanical behavior of disordered materials such as dense suspensions, glasses or granular materials depends on their thermal and mechanical past. Here we report the memory behavior of a quenched mesoscopic elasto-plastic (QMEP) model.…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
AMORPH utilizes a new Bayesian statistical approach to interpreting X-ray diffraction results of samples with both crystalline and amorphous components. AMORPH fits X-ray diffraction patterns with a mixture of narrow and wide components,…
Refractory multi-principal element alloys (RMPEAs) are promising materials for high-temperature structural applications. Here, we investigate the role of chemical short-range ordering (CSRO) on dislocation glide in two model RMPEAs - TaNbTi…
High-order anisotropic magnetoresistance (AMR) is observed up to the 18th harmonic in cubic Fe(001) thin films, overturning the long-standing paradigm that only two- and four-fold terms are symmetry-allowed. Using angle-resolved transport…
A Monte Carlo simulation is carried out to investigate the magnetic ordering in magnets with random anisotropy (RA). Our results show peculiar similarities to recent experiments that the real part of ac susceptibility presents two peaks for…
Many soft matter systems exhibit ordered, polycontinuous network morphologies, such as the cubic (double) gyroid or diamond, as well as disordered network morphologies known generically as ``random sponges". While presumed to share similar…