Related papers: All "roads" lead to rocksalt structure
In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
Phase transformations can be difficult to characterize at the microscopic level due to the inability to directly observe individual atomic motions. Model colloidal systems, by contrast, permit the direct observation of individual particle…
Triple stellar systems allow us to study stellar processes that cannot be attained in binary stars. The evolutionary phases in which the stellar members undergo mass exchanges can alter the hierarchical layout of these systems. Yet, the…
Composition-driven structural transitions in Bi1-xCaxFe1-xMnxO3 ceramics prepared by the tartaric acid modified sol-gel technique have been studied to analyze its effect on the magnetic properties of bismuth ferrite (BiFeO3). It was…
By high-throughput calculations based on the density functional theory, we construct a structure map for AB$_2$ type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. The structure…
The random first-order transition (RFOT) theory of the structural glass transition is reviewed in a pedagogical fashion. The rigidity that emerges in crystals and glassy liquids is of the same fundamental origin. In both cases, it…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
This paper deals with random dynamical systems of polynomial automorphisms (complex generalized H\'{e}non maps and their conjugate maps) of $\Bbb{C}^{2}.$ We show that a generic random dynamical system of polynomial automorphisms has ``mean…
Silica or SiO$_2$, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our theoretical analysis and numerical calculations from the…
RTX (R=rare earths, T= 3d/4d/5d, transition metals such as Sc, Ti, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au, and X=p-block elements such as Al, Ga, In, Si, Ge, Sn, As, Sb, Bi) series is a huge family of intermetallics compounds.…
We characterize the infall rate onto protostellar systems forming in self-gravitating radiation-hydrodynamic simulations. Using two dimensionless parameters to determine disks' susceptability to gravitational fragmentation, we infer limits…
High-entropy oxide (HEO) thin films uniquely superimpose exceptional chemical disorder with exceptional crystalline quality and coherence - an intersection we term anomalous crystallinity that arises from coupled structural, chemical, and…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
The densest binary sphere packings in the alpha-x plane of small to large sphere radius ratio alpha and small sphere relative concentration x have historically been very difficult to determine. Previous research had led to the prediction…
The majority of binary stars do not eclipse. Current searches for transiting circumbinary planets concentrate on eclipsing binaries, and are therefore restricted to a small fraction of potential hosts. We investigate the concept of finding…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($\alpha$-quartz, $\alpha$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations…