相关论文: Beta-PtO2: Phononic, thermodynamic, and elastic pr…
Three-dimensional pentamode metamaterials are artificial solids that approximately behave like liquids, which have vanishing shear modulus. Pentamodes have recently become experimental reality. Here, we calculate their phonon band…
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional variation on the lattice dynamics of alloy systems are not well…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Fundamental insight into lattice dynamics and phonon transport is critical to the efficient manipulation of heat flow, which is one of the appealing thermophysical problems with enormous practical implications. Phosphorene, a novel…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
We examine the resistivity and thermopower of single crystal specimens of the pyrochlore oxide Cd2Re2O7 at pressures up to 2GPa. Thermopower proves to be a sensitive tool in the study of the phase diagram of Cd2Re2O7. The 200K…
Connectedness and applied stress strongly affect elasticity in solids. In various amorphous solids, mechanical stability can be lost either by reducing connectedness or by increasing pressure. We present an effective medium theory of…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We study the thermal conductivity of amorphous solids by constructing a continuum model whose degrees of freedom are propagating vibrational modes (phonons) and extended Volterra dislocation line defects with their own vibrational degrees…
VO$_{2}$ is a model material system which exhibits a metal to insulator transition at 67$^\circ$C. This holds potential for future ultrafast switching in memory devices, but typically requires a purely electronic process to avoid the slow…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…
Nonlinear elastic properties of polymers and polymeric composites are essential for accurate prediction of their response to dynamic loads, which is crucial in a wide range of applications. These properties can be affected by strain rate,…
A simple pseudopotential model is proposed, which allows the phonon spectra and temperature dependence of the lattice heat capacity of Ir and Rh be described with a high enough accuracy. A careful comparison of the calculated and…
Recent dynamic compression experiments [M. D. Knudson et al., Science 348, 1455 (2015); P. M. Celliers et al., Science 361, 677 (2018)] have observed the insulator-metal transition in dense liquid deuterium, but with an approximately 95 GPa…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…