Related papers: Growth driven phase transitions in Zinc Oxide nano…
Dewetting of a binary alloy thin film is studied using a continuum many-parameter model that accounts for the surface and bulk diffusion, the bulk phase separation, the surface segregation and the particles formation. Analytical solution is…
Using a modified Lennard-Jones model for anisotropic particles, we present results of molecular dynamics simulation in two dimensions. In one-component systems, we find crystallization, a Berezinskii-Kosterlitz-Thouless phase, and a…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
During the growth of metal thin films on dielectric substrates at a given deposition temperature T, the film's morphology is conditioned by the magnitude and asymmetry of up- and downhill diffusion. Any severe change of this mechanism leads…
Nanostructured proton-conducting ceramics (PCCs) have attracted considerable interest as moderate-temperature proton conductors. Structure dynamics during proton conduction, particularly at grain boundaries, are crucial for stability and…
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical…
The electrolysis of CO$_2$ in molten carbonate has been introduced as an alternative mechanism to synthesize carbon nanomaterials inexpensively at high yield. Until recently, CO$_2$ was thought to be unreactive, making its removal a…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
We present models of electrodeposition of ZnO films with organic additives, with focus on the growth of hybrid films with eosin Y. First we propose a rate equation model which assumes that the additives form branches with an exposed part…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
An unusual growth mechanism of metastable zincblende AlN thin film by diffusion of nitrogen atoms into Al lattice is established. Using first-principles density functional theory, we studied the possibility of thermodynamic stability of AlN…
The controlled modification of the electronic properties of ZnO nanorods via transition metal doping is reported. A series of ZnO nanorods were synthesized by chemical bath growth with varying Co content from 0 to 20 atomic % in the growth…
Nanoplatelets open up a wide range of possibilities for building materials with novel properties linked to their shape anisotropy. A challenge consists of controlling dynamically the order of positioning and orientation in three dimensions…
We developed a facile and scalable 3-step hydrothermal, electrodeposition, and annealing technique to synthesize a variety of nanowire heterostructures. The heterojunction catalysts of CP-ZnO-MoS2 and CP-ZnO-ZnS-MoS2 both saw an increase in…
We use Monte Carlo techniques and analytical methods to study the phase diagram of the M--component Widom-Rowlinson model on the bcc-lattice: there are M species all with the same fugacity z and a nearest neighbor hard core exclusion…
Zinc alloys have emerged as promising candidates for biodegradable materials due to their remarkable biocompatibility and favorable mechanical characteristics. The incorporation of alloying elements plays an essential role in advancing the…
Manganite thin films are promising candidates for studying the strongly correlated electron systems. Understanding the growth-and morphology-driven changes in the physical properties of manganite thin films is vital for their applications…
Using scaled-particle theory for binary mixtures of two-dimensional hard particles with rotational freedom, we analyse the stability of nematic phases and the demixing phase behaviour of a variety of mixtures, focussing on cases where at…
Highly crystalline TiO2 nanostructures were prepared through a facile inorganic acid-assisted hydrothermal treatment of hexagonal-structured assemblies of nanocrystalline titiania templated by cetyltrimethylammonium bromide (Hex-ncTiO2/CTAB…