Related papers: Temperature Effect on Phonon Dispersion Stability …
We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, with special attention to the computation of the zone-center…
We have carried out temperature-dependent x-ray diffraction and Raman scattering experiments on powder $Cs_3Bi_2Br_9$. Trigonal to monoclinic structural transition at around 95 K is discussed and shown to be driven by the softening of the…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic…
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
The peculiarities of thermal expansion of $bcc$ and $fcc$ zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic…
The interquark potential in charmonium states is calculated for the first time in both the zero and non-zero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavours were used with…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
Brillouin spectroscopic measurements have been carried out on relaxor ferroelectric Pb(Zn1/3Nb2/3)0.85Ti0.15O3 (PZN-PT) single crystal over the temperature range 300-585 K. The longitudinal acoustic phonon begins to soften below 650 K,…
The effect of the film thickness and temperature on structural phase transformations in infinite films of bcc zirconium with (001) crystallographic orientation is studied by the molecular dynamics method with a many-body potential of…
We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab…
The recently developed self consistent {\it ab initio} lattice dynamical method (SCAILD) has been applied to the high temperature bcc phase of La and Th which are dynamically unstable at low temperatures. The bcc phase of these metals is…
Utilizing an emergent metric developed from deep learning techniques, we determine the complex potential associated with static quarkonium. This study explores the disintegration process of quarkonium by analyzing the real component of this…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…