相关论文: Polytypes of long-period stacking structures synch…
Cooperative growth of the structure units (SUs) in a 14H type long-period stacking ordered (LPSO) structure has been observed, and there is no obvious accumulation of transformation strain at the growth fronts. The atomic structures at this…
A detailed study has been carried out on $\gamma^\prime$ (AlAg$_2$) precipitates in Al-Ag and Al-Ag-Cu alloys to reconcile the conflicting reports on chemical ordering and stacking faults in this phase. High angle annular dark field…
We study polymorph selection in a model of charged colloids, with a focus on the higher-order structure prior to and during nucleation. Specifically, we carry out molecular dynamics simulations of a repulsive Yukawa system with a slightly…
We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones…
We show that nanoparticles can have very rich ground state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral nanoparticles. The energy of the nanoparticles is described using a…
We study restricted chain-order polytopes associated to Young diagrams using combinatorial mutations. These polytopes are obtained by intersecting chain-order polytopes with certain hyperplanes. The family of chain-order polytopes…
Honeycomb layered oxides have garnered tremendous research interest in a wide swath of disciplines owing not only to the myriad physicochemical properties they exhibit, but also their rich crystal structural versatility. Herein, a…
Strengthening in age-hardenable alloys is mainly achieved through nano-scale precipitates whose formation paths from the atomic-scale, solute-enriched entities are rarely analyzed and understood in a directly-verifiable way. Here, we…
A model for a monolayer of two types of particles spontaneously forming ordered patterns is studied by a mesoscopic theory and by MC simulations. We assume hard-cores of the same size for both components, short-range attraction long-range…
Intermetallic precipitates formed in heat-treated and aged Mg-Zn and Mg-Zn-Y alloys have been investigated via electron microscopy. Coarse spheroidal precipitates formed on deformation twin boundaries contained domains belonging to either…
We study phase segregation in a model alloy undergoing both ordering and decomposition, using computer simulations of Kawasaki exchange dynamics on a square lattice. Following a quench into the miscibility gap we observe an early stage in…
The exceptional mechanical strengths of medium and high-entropy alloys have been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixings in CrCoNi alloys, resulting from short range ordering. A novel…
One usual way to strengthen a metal is to add alloying elements and to control the size and the density of the precipitates obtained. However, precipitation in multicomponent alloys can take complex pathways depending on the relative…
The pressure-induced polymorphism of binary octect compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling observation. Taking GaP as a case study, we conclude, through…
We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to search for the most stable structures of these potentially…
Intermolecular interactions are crucial in determining the morphology of solution-processed semiconducting polymer thin films. However, these random interactions often lead to disordered or short-range ordered structures. Achieving…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
The kinetic pathways resulting from the formation of coherent L12-ordered y'-precipitates in the g-matrix (f.c.c.) of Ni-7.5 Al-8.5 Cr at.% and Ni-5.2 Al-14.2 Cr at.% alloys, aged at 873 K, are investigated by atom-probe tomography (APT)…
While the parameters of atomic nuclei, Z and A, indicate a general structural pattern for the nuclei, their exact masses in their fine differences seem not to exhibit the orderly kind of logical system that systematic and orderly nature…
We revisit the problem of polytypism in layered $\textit{MX}_2$ materials, with a view to reinterpreting the phase space accessible to this family. Our starting point is to develop a simple, constructive and compact label for the most…