Related papers: kALDo 2.0: Scalable Thermal Transport from First P…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms…
Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice…
Advances in next-generation hypersonic hot structures, high heat-flux fusion or fission components, and laser based additive manufacturing depend on reliable solid state thermal conductivity data at high and ultrahigh temperatures, where…
The quantum harmonic oscillator is the fundamental building block to compute thermal properties of virtually any dielectric crystal at low temperatures in terms of phonons, extended further to cases with anharmonic couplings, or even…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
A general-purpose computational homogenization framework is proposed for the nonlinear dynamic analysis of membranes exhibiting complex microscale and/or mesoscale heterogeneity characterized by in-plane periodicity that cannot be…
We propose a novel approach to nonequilibrium real-time dynamics of quantum impurities models coupled to biased non-interacting leads, such as those relevant to quantum transport in nanoscale molecular devices. The method is based on a…
Compounds with the anti-PbFCl structure exhibit a variety of electronic instabilities and intriguing physical properties. NaAlSi and NaAlGe are similar topological nodal-line semimetals, but they have distinct properties. NaAlSi is a…
We show that the thermodynamic dislocation theory (TDT) predicts a scaling relation between stresses, strain rates, and temperatures for steady-state deformations of crystalline solids, and that this relation is accurately obeyed by a wide…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…
Covalent-polar semiconductors that show intrinsic two-dimensional (2D) vertical polarization present new device opportunities. These materials differ from ordinary ferroelectrics in that they are able to maintain polarization normal to a…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
As data-centric computing advances, energy-efficient interconnects are increasingly critical for AI-driven systems. Traditional metal conductors face severe limitations at nanoscale due to increased resistivity from surface scattering. In…
This article proposes a Variational Quantum Algorithm to solve linear and nonlinear thermofluid dynamic transport equations. The hybrid classical-quantum framework is applied to problems governed by the heat, wave, and Burgers' equation in…