Related papers: Lattice thermal conductivity of disordered binary …
Numerical calculations of lattice thermal conductivity are reported for the binary alloys NiPd and NiPt. The present work is a continuation of an earlier paper by us [PRB, 72, 214207 (2005)]which had developed a theoretical framework for…
We apply a new Kubo-Greenwood type formula combined with a generalized Feynman diagram- matic technique to report a first principles calculation of the thermal transport properties of disordered Fe_{1-x}Cr_{x} alloys. The diagrammatic…
We present a generalized model to describe the lattice thermal conductivity of low-dimensional (low-D) and disordered systems. The model is a straightforward generalization of the Debye-Peierls and Allen-Feldman schemes to arbitrary…
We present here a formulation for the calculation of the configuration-averaged optical conductivity in random alloys. Our formulation is based on the augmented-space theorem introduced by one of us [A. Mookerjee, J. Phys. C: Solid State…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
In the present communication we consider the one-dimensional (1D) isotopically disordered lattice with the harmonic potential. Our analytical method is adequate for any 1D lattice where potential energy can be presented as the quadratic…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…
Imperfections in correlated materials can alter their ground state as well as finite-temperature properties in significant ways. Here, we develop a method based on numerical linked-cluster expansions for calculating exact finite-temperature…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
Short-range order in strongly disordered structures plays an important role in their heat conduction property. Using numerical and analytical methods, we show that short-range spatial correlation (with a correlation length of $\Lambda_{m}$)…
An efficient order$-N$ real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
It has long been puzzling regarding the mechanism behind the nonlinearity of lattice thermal expansion at low temperatures despite modeling considerations from various perspectives in classical or quantum approximations. An analytical…
We investigate the ultrafast dynamics of photo-induced non-thermal lattice disorder in a polycrystalline aluminium thin film to elucidate transient short- and long-range lattice distortions, their thermalization and electron-phonon coupling…
Materials with an ultra-low temperature coefficient of resistivity are desired for the temperature and flow sensors in high-precision electronic measuring systems. In this work, the Kubo-Greenwood formula, implemented in ab initio molecular…
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which…
While there are several methods, e.g., anharmonic lattice dynamics and normal mode decomposition, to compute the modal lattice vibrational information in perfect crystals, the modal information of vibrations, e.g., vibrational relaxation…
In contrary to other 1D momentum-conserving lattices such as the Fermi-Pasta-Ulam $\beta$ (FPU-$\beta$) lattice, the 1D coupled rotator lattice is a notable exception which conserves total momentum while exhibits normal heat conduction…