相关论文: Entropic Stabilization and Retrograde Solubility i…

The temperature dependences of the lifetimes of polycubanes C4+4nH8 with n = 2 - 5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of…

This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…

Ultrathin semiconductor nanocrystals (NCs) with at least one dimension below their exciton Bohr radius receive a rapidly increasing attention due to their unique physicochemical properties such as strong quantum confinement, large…

The electronic structure, magnetic properties and phase formation of hexagonal ferromagnetic Fe$_{3}$Sn-based alloys have been studied from first principles and by experiment. The pristine Fe$_{3}$Sn compound is known to fulfill all the…

Experiments show that isochoric (constant-volume) conditions enhance supercooling stability relative to isobaric (constant-pressure) conditions. Here, combining Helmholtz equilibrium thermodynamics with a first-order perturbation…

We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in…

Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…

A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…

It has been recently shown that nanobubbles exhibit a remarkable and unexpected stability. The lifetime of nanobubbles, formed either within liquids or on hydrophobic surfaces, can exceed by more than 10 orders of magnitude the theoretical…

Manganese sulfide (MnS) is a p-type magnetic semiconductor whose physicochemical properties are sensitive to nanocrystal (NC) morphology, yet the thermodynamic driving forces governing morphology across MnS polymorphs remain poorly…

We predict an antipolar instability in hexagonal LaN using first-principles density functional theory. Starting from a nonpolar hexagonal phase, we identify competing polar and antipolar zone-center phonon instabilities. Condensation of the…

Phase-formation of surface alloying by spinodal decomposition has been studied for the first time at an electrified interface. For this aim Zn was electrodeposited on Au(111) from the ionic liquid AlCl3-MBIC (58:42) containing 1 mM Zn(II)…

We report on the electronic and optical properties of two theoretically predicted stable spinel compounds of the form ZnB2O4, where B = Ni or Cu; neither compound has been previously synthesized, so we compare them to the previously studied…

Niobium nitride (NbN) is renowned for its exceptional mechanical, electronic, magnetic, and superconducting properties. The ideal 1:1 stoichiometric $\delta$-NbN cubic phase, however, is known to be dynamically unstable, and repeated…

Based on the density functional theory with hybrid functional approach, we have studied the structural and thermodynamic stabilities of Cu2MSnX4 (M = Zn, Mg, and Ca; X = S and Se) alloy, and have further investigated the electronic and…

The cuprates seem to exhibit statistics, dimensionality and phase transitions in novel ways. The nature of excitations [i.e. quasiparticle or collective], spin-charge separation, stripes [static and dynamics], inhomogeneities, psuedogap,…

Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…

The entropy stabilized oxide Mg$_{0.2}$Co$_{0.2}$Ni$_{0.2}$Cu$_{0.2}$Zn$_{0.2}$O exhibits antiferromagnetic order and magnetic excitations, as revealed by recent neutron scattering experiments. This observation raises the question of the…

The stability and growth or dissolution of a single surface nanobubble on a chemically patterned surface are studied by Molecular Dynamics (MD) simulations of binary mixtures consisting of Lennard-Jones (LJ) particles. Our simulations…

Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…