相关论文: Ordering in ternary nitride semiconducting alloys

Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…

Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…

Chemical short-range order (SRO) refers to preference or avoidance between neighboring atomic species, which significantly impacts the properties of advanced alloys. However, quantifying and further controlling SRO remains a major…

The influence of bond randomness on long range magnetic ordering in the weakly coupled S = 1/2 antiferromagnetic spin chain materials Cu(py)2(Cl1-xBrx)2 is studied by muon spin rotation and bulk measurements. Disorder is found to have a…

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…

Disorder in magnetic systems typically suppresses long-range order, promoting short-range states such as spin glasses and magnetic clusters. This is particularly prominent in high-entropy materials, characterized by the random distributions…

We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…

Combined effects of electron correlations and lattice distortions are investigated on the charge ordering in \theta-(BEDT-TTF)2RbZn(SCN)4 theoretically in a two-dimensional 3/4-filled extended Hubbard model with electron-lattice couplings.…

As pointed out by Linus Pauling in his classic work on the relationship between crystal packing and ionic radius ratio, a difference in atomic size can be accommodated more readily by an ordered structure than by a disordered one. Because…

We investigate theoretically charge ordered states on the anisotropic triangular lattice characteristic of the theta-(BEDT-TTF)_2 X materials. Using exact diagonalization studies, we establish that the charge order (CO) pattern corresponds…

Observation of charge ordering in single crystalline and bulk polycrystalline systems of various rare-earth based manganites is well documented. However, there is hardly any manifestation of the same when the grain size is reduced to…

The degree of randomness, or partial order, present in two-dimensional supramolecular arrays of isophthalate tetracarboxylic acids is shown to vary due to subtle chemical changes such as the choice of solvent or small differences in…

Molecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the…

Local, or short-range, order in disordered alloys is an important and exciting phenomenon which is quantified in electron, X-ray and neutron scattering experiments. It is discussed in many excellent reviews and books, as well as in the…

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…

We report an x-ray scattering study of octahedral tilt ordering in the manganite series Pr$_{1-x}$Ca$_x$MnO$_3$ with x=0.4 and 0.25 and in LaMnO$_3$. The sensitivity to tilt ordering is achieved by tuning the incident x-ray energy to the…

We here study electronic structure and magnetic properties of disordered CoPd and CoPt alloys using Augmented Space Recursion technique coupled with the tight-binding linearized muffin tin orbital (TB-LMTO) method. Effect of short range…

The ruthenium content of half-metallic Mn$_2$Ru$_x$Ga thin films, with a biaxially-strained inverse Heusler structure, controls the ferrimagnetism that determines their magnetic and electronic properties. An extensive study of…

We formulate a model for magnetic and superconducting ordering at LaAlO3/SrTiO3 interfaces containing both localized magnetic moments and itinerant electrons. Though these both originate in Ti 3d orbitals, the former may be due to electrons…

We have used element specific X-ray resonant scattering to investigate the M edge resonances in a single crystal of \unpo. Earlier neutron diffraction and M\"{o}ssbauer studies had shown the presence of long-range AF order below T$_{N}$ =…