Related papers: Phase stability determination of negative thermal …

Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic…

Lattice constant of Bi$_2$Se$_3$ and Sb$_2$Te$_3$ crystals is determined by X-ray powder diffraction measurement in a wide temperature range. Linear thermal expansion coefficients ($\alpha$) of the crystals are extracted, and considerable…

An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…

A series of Pb-free ferroelectric materials Ba0.9Sr0.1Ti1-xSnxO3 (BSTS-x) with 0 < x < 0.15 was successfully prepared via solid-state reaction method. The effect of Sn substitution on the crystal structure, microstructure, dielectric…

Lead-free Ba0.85Ca0.15Zr0.10Ti0.90O3 (BCZT) ceramic exhibits excellent dielectric, ferroelectric and piezoelectric properties at the Morphotropic Phase Boundary (MPB). Previously, we demonstrated that the use of the anionic surfactant…

Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…

The structural, dielectric and ferroelectric properties of lead-free (Na0.5-xKxBi0.5-xLax)TiO3 powders synthesized by sol-gel self-combustion method were investigated. Rietveld refinement of Synchrotron x-ray diffraction data confirms pure…

Controlling the thermal expansion of materials is of great technological importance. Uncontrolled thermal expansion can lead to failure or irreversible destruction of structures and devices. In ordinary crystals, thermal expansion is…

Structural, vibrational and dielectric properties of (Pb1-xBix)(Ti1-xMnx)O3 (PBTM) (0 x 0.50) polycrystalline ceramics have been examined as a function of temperature. Synchrotron-based powder x-ray diffraction was employed to confirm phase…

We introduce a non-isothermal phase-field crystal model including heat flux and thermal expansion of the crystal lattice. The thermal compatibility condition, as well as a positive entropy-production property, is derived analytically and…

We present a Gaussian process machine learning model to predict the transformation temperature and lattice parameters of ZrO$_2$-based ceramics. Our overall goal is to search for a shape memory ceramic with a reversible transformation and…

We study transient thermal processes in infinite harmonic crystals with complex (polyatomic) lattice. Initially particles have zero displacements and random velocities such that distribution of temperature is spatially uniform. Initial…

Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…

This study examines the temperature-dependent evolution of the lattice constants for various CuAl2-type compounds, including NiZr2, (Co,Rh,Ir)Zr2, (Fe,Co,Rh,Ir)Zr2, and (Co,Ni,Cu,Rh,Ir)Zr2, in the pursuit of negative or zero thermal…

Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…

Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

Large-scale simulations have been performed on the current-driven two-dimensional XY gauge glass model with resistively-shunted-junction dynamics. It is observed that the linear resistivity at low temperatures tends to zero, providing…

Structural, dielectric, ferroelectric, energy storage properties, and electrocaloric effect were studied in lead-free ceramic Ba$_{0.95}$Ca$_{0.05}$Ti$_{0.89}$Sn$_{0.11}$O$_3$ (BCTSn) elaborated by sol-gel method. Phase purity structure was…

Recent reported very high thermal conductivities in the cubic boron arsenide (BAs) and boron phosphide (BP) crystals could potentially provide a revolutionary solution in the thermal management of high power density devices. To fully…