Related papers: Enhancement of Ion Diffusion by Targeted Phonon Ex…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
Ionization electron diffusion in Liquid Argon Time Projection Chambers (LArTPCs) has typically been considered at the detector design stage, but little attention has been given to its effects on calibration and particle identification. We…
Basic understanding of the driving forces of ion conduction in solids is critical to the development of new solid-state ion conductors. Physical understanding of ion conduction is limited due to strong deviations from harmonic vibrational…
Ion bombardment is known to enhance surface diffusion and affect the surface morphology. To quantify this phenomenon we calculate the ion-induced diffusion constant and its dependence on the ion energy, flux and angle of incidence. We find…
We present a rigorously formulated, novel operator-based framework that merges ideas from condensed matter physics, continuum mechanics, and quantum-inspired theory to analyze collective virion behavior in complex environments. By modeling…
A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the impact of…
The interactions among lattice, charge, and spin degrees of freedom fundamentally shape material properties. In FeSe, symmetry-breaking perturbations serve as highly sensitive probes of these couplings. Previous work has shown that defects…
The diatomic linear chain of masses coupled by harmonic springs is a textboook model for vibrational normal modes (phonons) in crystals. In addition to propagating acoustic and optic branches, this model is known to support a ``gap mode''…
We extend the adiabatic bond charge model, originally developed for group IV semiconductors and III-V compounds, to study phonons in more ionic II-VI compounds with a zincblende structure. Phonon spectra, density of states and specific…
Using classical molecular dynamics simulations, we investigate the mobility of ions in [Bmim][TFSI], a typical room temperature ionic liquid. Analyzing the trajectories of individual cations and anions, we estimate the time that ions spend…
We study polarons in the one-dimensional Bond-Peierls electron-phonon model, in which phonons on bonds of a lattice modulate the hopping of electrons between lattice sites, and contrast the results to those known for the Breathing-Mode…
The elementary excitations of vibration in solids are phonons. But in liquids phonons are extremely short-lived and marginalized. In this letter through classical and ab-initio molecular dynamics simulations of the liquid state of various…
We report investigation of phonons and oxygen diffusion in Bi2O3 and (Bi0.7Y0.3)2O3. The phonon spectra have been measured in Bi2O3 at high temperatures up to 1083 K using inelastic neutron scattering. Ab-initio calculations have been used…
Understanding ballistic phonon transport effects in transient thermoreflectance experiments and explaining the observed deviations from classical theory remains a challenge. Diffusion equations are simple and computationally efficient but…
In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused…
A condensate of pairs in an isolated, homogeneous, unpolarised, finite-size spin 1/2 Fermi gas at low nonzero temperature T, undergoes with time a phase change with a random component, due to coupling to the gas thermal phonons. With the…
Existing theoretical models of the interfacial thermal conductance, i.e., Kapitza conductance, of insulating solid-fluid interfaces only consider bulk properties, e.g., acoustic mismatch model and diffuse mismatch model. In this work, we…
We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…
Resonance Raman scattering, which probes electrons, phonons and their interplay in crystals, is extensively used in two-dimensional materials. Here we investigate Raman modes in MoSe$_2$ at different laser excitation energies from 2.33 eV…
Self-assembled molecular structures have been intensively used in molecular electronics and spintronics. However, detailed nature of the interfaces between molecular layers and extended metallic contacts used to bias the real devices…