相关论文: Ordering in ternary nitride semiconducting alloys
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
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…
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…
Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined with our recently-developed theoretical approach. We find that…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
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…
The magnetic properties of the layered oxypnictide LaMnAsO have been revisited using neutron scattering and magnetization measurements. The present measurements identify the N\'{e}el temperature $T_N$ = 360(1) K. Below $T_N$ the critical…
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…
Ni-W based medium heavy alloys offer a promising pathway to bridge the density-strength gap between tungsten heavy alloys and ultrahigh-strength steels. In this study, the effects of W concentration on short-range order (SRO), deformation…
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…
We employ a machine-learning force field, trained by a neural network (NN) with bispectrum coefficients as descriptors, to investigate the short-range order (SRO) influences on the BCC NbMoTaW alloy strengthening mechanism. The NN…
The orientational order in vertically agitated granular rod monolayers is investigated experimentally and compared quantitatively with equilibrium Monte Carlo simulations and density functional theory. At sufficiently high number density,…
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…
Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li$_{4}$ tetrahedron clusters in disordered rocksalt (DRX) cathode materials. However, the prevalent Li$_4$ probability…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
The equilibrium short-range order (SRO) in Cu-Pd alloys is studied theoretically. The evolution of the Fermi surface-related splitting of the (110) diffuse intensity peak with changing temperature is examined. The results are compared with…
The structure of evaporated amorphous Ge$_x$Sb$_x$Te$_{100-2x}$ ($x =$ 6, 9, 13) alloys was investigated by neutron diffraction, X-ray diffraction and extended X-ray absorption spectroscopy (EXAFS) at the Ge, Sb and Te K-edges. Large scale…
Charge order has recently been identified as a leading competitor of high-temperature superconductivity in moderately doped cuprates. We provide a survey of universal and materials-specific aspects of this phenomenon, with emphasis on…
Effect of a quenching medium (water, liquid nitrogen and block of brass) on a short-range ordering in Fe(100-x)Cr(x) (x less than 19) alloys was studied with the Moessbauer spectroscopy. The distribution of Cr atoms was expressed in terms…