相关论文: Frequency estimate for multicomponent crystalline …

Some studies of stars' multi-element abundance distributions suggest at least 5-7 significant dimensions, but others show that many elemental abundances can be predicted to high accuracy from [Fe/H] and [Mg/Fe] (or [Fe/H] and age) alone. We…

Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation…

We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…

This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…

We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…

Self-avoiding polymers in two-dimensional ($d=2$) melts are known to adopt compact configurations of typical size $R(N) \sim N^{1/d}$ with $N$ being the chain length. Using molecular dynamics simulations we show that the irregular shapes of…

Cosmological N-body hydrodynamic computations following atomic and molecular chemistry (e$^-$, H, H$^+$, H$^-$, He, He$^+$, He$^{++}$, D, D$^+$, H$_2$, H$_2^+$, HD, HeH$^+$), gas cooling, star formation and production of heavy elements (C,…

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…

The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…

Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…

Multidimensional persistence has been proposed to study the persistence of topological features in data indexed by multiple parameters. In this work, we further explore its algebraic complications from the point of view of higher…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

The phase-space volume of regions of regular or trapped motion, for bounded or scattering systems with two degrees of freedom respectively, displays universal properties. In particular, drastic reductions in the volume (gaps) are observed…

It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…

Using the relativistic all-electron density-functional calculations on the AuN (N=2-26) in the generalized gradient approximation, combined with the guided simulated annealing, we have found that the two- to three-dimensional structural…

The strangeness content of nucleon form factors is analyzed in a two-component model with a quark-like intrinsic structure surrounded by a meson cloud. A comparison with the available experimental data from the SAMPLE, PVA4, HAPPEX and G0…

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…

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…

The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…

We observe numerically the properties of the infinite-temperature inherent structures of m-component vector spin glasses in three dimensions. An increase of m implies a decrease of the amount of minima of the free energy, down to the…