相关论文: Uncommon clustering in dilute Ti-Fe alloys
Cluster structures of excited $^{10}$Be states are investigated with a hybrid model of dineutron condensate wave functions and $^6$He+$\alpha$ cluster wave functions. Two kinds of cluster states are theoretically suggested a few MeV above…
EXAFS analysis of pure elements, binary and ternary equiatomic refractory alloys within the Nb-Zr-Ti-Hf-Ta system is performed at the Nb and Zr K-edges to analyze the evolution of the chemical local environment and the lattice distortion. A…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
The results of differential-thermal analysis of various samples as well as dielectric measurements of solid solutions $TlIn_{1-x}Fe_x^{56,57}S_2$ are presented. It has been established that phase transitions become blurred and shift to low…
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical…
We present the first metal abundance profiles for a representative sample of massive clusters. Our measures extend to $R_{500}$ and are corrected for a systematic error plaguing previous outskirt estimates. Our profiles flatten out at large…
Physical mechanisms of structural transformations in deposited metallic clusters exposed to an electron beam of a transmission electron microscope (TEM) are studied theoretically and computationally. Recent TEM experiments with…
On the basis of the density functional calculations in combination with the supercell approach, we report on a complete study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
A variety of low-temperature, normal-state properties of optimally and overdoped cuprate superconductors, including the DC and optical transport responses, are sufficiently anomalous that they might seem to be inconsistent with any…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
Periodic tilings can store information if individual tiles are decorated to lower their symmetry. Truchet tilings - the broad family of space-filling arrangements of such tiles - offer an efficient mechanism of visual data storage related…
In conflict with standard notions of thermodynamics, mesoscopically-sized inclusions (``clusters'') of a solute-rich liquid have been observed in equilibrated solutions of proteins and other molecules. According to a complexation scenario…
Gas-phase oxygen-rich iron oxide clusters Fe(O2)n+ (n=1-6), are produced in a molecular beam apparatus. Their stability and structure are investigated by measuring the fragmentation cross sections from collision-induced-dissociation…
This paper demonstrates that the results of a Monte Carlo simulation of a diluted 2D Ising antiferromagnetic system corresponds with the phase diagram for non conventional superconductors. An energy gap of this system is defined. We also…
We explored quinary body-centered cubic (bcc) high-entropy alloy (HEA) superconductors with valence electron concentrations (VECs) ranging from 4.6 to 5.0, a domain that has received limited attention in prior research. Our search has led…
Motivated by a recent experiment [L.Chomaz et al., Nature Physics 14, 442 (2018)], we perform numerical simulations of a dipolar Bose-Einstein Condensate (BEC) in a tubular confinement at T=0 within Density Functional Theory, where the…
The energy of segregation of Cr from the bulk to the topmost surface layer in dilute Fe-Cr alloys is endothermic but small. On the other hand, the segregation energy from the bulk to the subsurface layer is not only endothermic but…