Related papers: Learning Interatomic Force Coefficients from X-ray…
We present a formally exact and simulation-free approach for the normalization of X-ray Thomson scattering (XRTS) spectra based on the f-sum rule of the imaginary-time correlation function (ITCF). Our method works for any degree of…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
The design of inertial confinement fusion (ICF) ignition targets requires radiation-hydrodynamics simulations with accurate models of the fundamental material properties (i.e., equation of state, opacity, and conductivity). Validation of…
The rigorous diagnostics of experiments with warm dense matter (WDM) is notoriously difficult. A key method is given by X-ray Thomson scattering (XRTS), but the interpretation of XRTS measurements is usually based on theoretical models that…
In inertial confinement fusion (ICF), Thomson scattering (TS) is a widely used diagnostic technique for probing plasma conditions. We present a first-principles numerical approach to obtaining scattered light signals of ion acoustic…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
Phonon-mediated thermal conductivity, which is of great technological relevance, fundamentally arises due to anharmonic scattering from interatomic potentials. Despite its prevalence, accurate first-principles calculations of thermal…
By using quantitative information about the radiation diffuse-scattering intensity of the disordered f.c.c. substitutional alloy the Fourier component of mixing energies of atoms may be estimated. We have to use the measurement data of the…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
X-ray Thomson scattering (XRTS) has emerged as a widely used diagnostics for extreme states of matter in a great variety of situations, and over a broad range of parameters. The standard approach for the interpretation of XRTS measurements…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
We describe a new method for imaging ultrafast dynamics in condensed matter using inelastic x-ray scattering (IXS). We use the concepts of causality and irreversibility to construct a general solution to the inverse scattering problem (or…
Development generating diffraction-related valuable expressions and formulas capable of initiating new era for diffraction and for scientific domains that use it provided. The main expression, among these, gives diffracted intensity as…
Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…
In previous work, we presented a general framework for instantaneous time-frequency analysis but did not provide any specific details of how to compute a particular instantaneous spectrum (IS). In this work, we use instantaneous…
I consider a special atomic scattering problem where the target atom has distinct "soft" and "hard" excitation modes. I demonstrate that in this problem the integration out of "short-distance" (or "high-energy") physics may occur…
The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely…
We investigate the dynamics of individual colloidal particles in a one-dimensional periodic potential using the intermediate scattering function (ISF) as a key observable. We elaborate a theoretical framework and derive formally exact…
We present a model of x-ray thermal diffuse scattering (TDS) from a cubic polycrystal with an arbitrary crystallographic texture, based on the classic approach of Warren. We compare the predictions of our model with femtosecond x-ray…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…