相关论文: Polytypes of long-period stacking structures synch…
The critical incompatibility of polymers with different compositions scales inversely with their length. For instance, a mixture of A and B homopolymers of length $N$ segregates at $\chi_{AB}^{cr} = 2/N$. But what if the difference between…
Disorder in magnetic systems typically suppresses long-range order, promoting short-range states such as spin glasses and magnetic clusters. This is particularly prominent in high-entropy materials, characterized by the random distributions…
Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including…
The earlier-developed master equation approach and kinetic cluster methods are applied to study kinetics of L1_0 type orderings in alloys, including the formation of twinned structures characteristic of cubic-tetragonal-type phase…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
Surface alloys are a highly tunable class of low dimensional materials with the opportunity to tune and control the spin and charge carrier functionalities on the nanoscale. Here, we focus on the atomic and mesoscopic structural details of…
Packing of spheres is a problem with a long history dating back to Kepler's conjecture in 1611. The highest density is realized in face-centred-cubic (FCC) and hexagonal-close-packed (HCP) arrangements. These are only limiting examples of…
Polymorphs are common in nature and can be stabilized by applying external pressure in materials. The pressure/strain can also be induced by the gradually accumulated radiation disorder. However, in semiconductors, the radiation disorder…
The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and…
We discuss bi-structures with one or two long bonds in the central part of the strained monoatomic chains appearing abruptly as a result of hard bifurcations of the static form with increasing strain above some critical value. Structures of…
Diffusion couples Zn/CuxTiy were prepared by the melting contact method and then annealed at 663K for various times. Using scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), we discovered 7 new systems, i.e.…
The local structures of Zn$_{1-x}$Mg$_x$O alloys have been studied by Raman spectroscopy and by synchrotron x-ray pair distribution function (PDF) analysis. Within the solid solution range ($0\leq{x}\leq{0.15}$) of Zn$_{1-x}$Mg$_x$O, the…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Many new families of quasicrystal-forming magnetic alloys have been synthesized and studied in recent years. For small changes of composition, the alloys can go from quasiperiodic to periodic (approximant crystals) while conserving most of…
The chemical ordering transition in a binary alloy is examined using classical density functional theory for a binary mixture. The ordered lattice is assumed to be obtained from the disordered lattice by a volume change only, as in L1_2…
A new class of donor-acceptor (D-A) copolymers found to produce high charge carrier mobilities competitive with amorphous silicon ($> 1 cm^{2}V^{-1}s^{-1}$) exhibits the puzzling microstructure of substantial local order, however lacking…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Common substitutional isovalent semiconductor alloys usually form disordered metastable phases with positive excess formation enthalpies ({\Delta}H). In contrast, monolayer alloys of transition metal dichalcogenides (TMDs) MX2 (M = Mo, W; X…