相关论文: Frequency estimate for multicomponent crystalline …
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space.…
The pursuit of efficient spin-polarization in quaternary Heusler alloys with the general formula $XX'YZ$ (where X, $X'$, and Y are transition metals and Z is a p-block element), has been a subject of significant scientific interest. While…
In this paper an approach to generate multi-dimensionally consistent $N$-component systems is proposed. The approach starts from scalar multi-dimensionally consistent quadrilateral systems and makes use of the cyclic group. The obtained…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, have been reported at (293-303.15) K for the N,N-dimethylacetamide (DMA) + CH$_3$CO(CH$_2$)$_{u-1}$CH$_3$ ($u$ = 1, 2, 3) systems, and at 298.15 K for the…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
Recent advances in tools for crystal structure analysis enabled us to describe a new phenomenon in structural chemistry, which, to this day, has remained hidden. Here we describe a crystal structure with an incommensurate compositional…
A dodecagonal quasicrystal showing 12-fold symmetry forms in Mn-rich quaternary alloys containing 5.5 or 7.5 at.% Cr, 5.0 at.% Ni and 17.5 at.% Si. After annealing at 700 C for 130 h, the quasicrystal precipitated in a matrix of \b{eta}-Mn…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…