相关论文: Characterizing the greater-than-bulk melting behav…
Within the micro-canonical ensemble phase transitions of first order can be identified without invoking the thermodynamic limit. We show for the liquid-gas transition of sodium, potassium, and iron at normal pressure that the transition…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
Diblock copolymers by virtue of the chemical dissimilarity between the constituting blocks exhibit microphase separation in the melt state. The phase separated melt can successfully be exploited to control the morphology of the final semi…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Phase transitions in superconducting mesoscopic disks have been studied over the H-T phase diagram through heat capacity measurement of an array of independent aluminium disks. These disks exhibit non periodic modulations versus H of the…
The close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…
Gallium (Ga) displays several metastable phases. Superconductivity is strongly enhanced in the metastable $\mathrm{\beta}$-Ga with a critical temperature $T_\mathrm{c}= 6.04(5)\,\mathrm{K}$, while stable $\mathrm{\alpha}$-Ga has a much…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
We report on the anomalous Hall coefficient and longitudinal resistivity scaling relationships on a series of annealed Ga1-xMnxAs epilayers (x~0.055). As-grown samples exhibit scaling parameter n of ~ 1. Near the optimal annealing…
The observance of vortex and anti-vortex effects in bulk crystals can prove the existence of phase-disordered superconductivity in the bulk. To gain insights into the mechanisms that govern superconducting transition in copper oxide…
The magnetic properties of Li_{1-x}Ni_{1+x}O_2 compounds with x ranging between 0.02 and 0.2 are investigated. Magnetization and ac susceptibility measured at temperatures between 2 K and 300 K reveal a high sensitivity to x, the excess…
Order-disorder phase transition in Ni$_{2+x}Mn_{1-x}$Ga Heusler alloys has been studied. It was found that the $L2_1 \to B2^{\prime}$ phase transition in Ni2+xMn1-xGa (x = 0.16 - 0.20) Heusler alloys is of second order and the temperature…
In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…
Deterministic enhancement of the superconducting (SC) critical temperature $T_c$ is a long-standing goal in material science. One strategy is engineering a material at the nanometer scale such that quantum confinement strengthens the…
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we…
The Ga vacancy mediated microstructure evolution of (Ga,Mn)As during growth and post-growth annealing is studied using a multi-scale approach. The migration barriers for the Ga vacancies and substitutional Mn together with their…
The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is the high-temperature $\delta$ phase plutonium, which can be…
This Article presents a nonequilibrium thermodynamic theory for the mean-field precipitation, aggregation and pattern formation of colloidal clusters. A variable gradient energy coefficient and the arrest of particle diffusion upon…