相关论文: First-Principles Study on Preferential Energetics …

We investigate the formation of long-period stacking ordered (LPSO) structure for Mg-Y-Zn ternary alloys based on the short-range order (SRO) tendency of energetically competitive disordered phases. We find that unisotropic SRO tendencies…

In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…

We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…

The transitional state of ordering in the long-period stacking ordered (LPSO) structure in Mg-Al-Gd alloy has been investigated by scanning transmission electron microscopy. It is found that the domains are the origin of observed…

Mg alloys containing long-period stacking ordered (LPSO) structures exhibit remarkably high tensile yield strength and ductility. They have been found in a variety of ternary Mg systems of the general form Mg-XL-XS, where XL and XS are…

This paper studies short-range order (SRO) in the semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$. Monte Carlo simulations performed on a density functional theory (DFT)-based cluster expansion model show that the heterovalent alloys exhibit…

In a recent paper, Zhang et al. [Acta Materialia 152 (2018) 96] studied the in-plane ordering of the long-period stacking ordered (LPSO) structure in Mg-Al-Y alloys. In addition to the well-known L12 type building cluster, they proposed…

The origin of the phase stability of 18$R$ Mg-Zn-Y alloys with a long-period stacking order (LPSO) is studied using first-principles calculations. We calculate the heat of formation as a function of the number of Zn vacancies to discuss the…

We present a thorough theoretical study of ordering phenomena in nitride ternary alloys GaInN, AlInN, and AlGaN. Using the Monte Carlo approach and energetics based on the Keating model we analyze the influence of various factors on…

We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analysis of the SRO parameters. Our results reveal that the…

Solute segregation plays an important role in formation of long-period stacking ordered (LPSO) structure in Mg-M-RE (M: Zn, Ni etc., RE: Y, Gd, etc.) alloy systems. In this work, the planar segregation in Mg-Al-Gd alloy is characterized by…

Short-range ordering (SRO) tendency for disordered alloys is considered as competition between chemical ordering and geometric (mainly, difference in atomic radius for constituents) effects. Especially for multicomponent (including the…

Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…

We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is…

A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…

The chemical enrichment/ordering of solute atoms in Mg matrix are crucial to understand the formation mechanism of long-period stacking ordered (LPSO) structures. In this study, three-dimensional distribution of solute elements in an…

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…

Traditional metallic alloys are mixtures of elements where the atoms of minority species tend to distribute randomly if they are below their solubility limit, or lead to the formation of secondary phases if they are above it. Recently, the…

In this study, we investigated the oxidation of the Mg-11Y-1Al alloy at 500{\deg}C in an Ar-20%O2 environment. Multiscale analysis showed the network-like long-period stacking ordered (LPSO) phase transformed into needle-like LPSO 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…