Related papers: Structural transitions of calcium carbonate by mol…
High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition pressure and phonon…
Single crystals of XPt$_{5}$P (X = Al, Ga, and In) were grown from a Pt-P solution at high temperatures, and ambient-pressure measurements of temperature-dependent magnetization, resistivity, and X-ray diffraction were made. Also, the…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part (70-350 km). Besides the high electrical conductivity of…
The stability, structure and properties of carbonate minerals at lower mantle conditions has significant impact on our understanding of the global carbon cycle and the composition of the interior of the Earth. In recent years, there has…
CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…
The nonstoichiometric NaxCoO2 system exhibits extraordinary physical properties that correlate with temperature and Na concentration in its layered lattice without evident long-range structure modification when conventional crystallographic…
Calcium and magnesium carbonates are believed to be the host compounds for most of the oxidized carbon in the Earth's mantle. Here, using evolutionary crystal structure prediction method USPEX, we systematically explore the MgO-CO2 and…
Temperature dependent electrical resistivity, crystal structure and heat capacity measurements reveal a resistivity drop and metal to semiconductor transition corresponding to first order structural phase transition near 400 K in Ca3Co4O9.…
Amorphous calcium carbonate (ACC) has been widely found in biomineralization, both as a transient precursor and a stable phase, but how organisms accurately control its formation and crystallization pathway remains unclear. Here, we aim to…
The hydrothermal carbonation of calcium hydroxide (Ca(OH)2) at high pressure of CO2 (initial PCO2 1/4 55 bar) and moderate to high temperature (30 and 90 1C) was used to synthesize fine particles of calcite. This method allows a high…
We have investigated experimentally how properties of NdFeAsO0.8F0.2 superconductor affected due to the substitution of the calcium by the neodymium. We have synthesized polycrystalline Nd1-xCaxFeAsO0.8F0.2 samples with x=0, 0.01, 0.025,…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
We demonstrate for the first time a linear-zigzag phase transition induced solely by temperature of the $^{40}$Ca$^{+}$ ion crystals in a surface-electrode trap. In contrast to the previously observed counterparts based on change of the…
The phase diagram of $Pr_{1-x}Ca_xMnO_3$ is modified x $\le$ 0.3, which suggests a reevaluation of the phase diagram of other manganites in that doping region. Rather than an orbital ordered phase reaching up to high temperatures of…
Carefully designed micro and nanocarriers can provide significant advantages over conventional macroscopic counterparts in biomedical applications. The set of requirements including a high loading capacity, triggered release mechanisms,…
The formation of crystalline calcium sulfate (CaSO4*xH2O) polymorphs from aqueous solutions is assumed to occur via a single-step process following the classical nucleation paradigm. However, although recent research contradicts this…