SearcharxivSearch

arXiv subjects

Weston Nielson

Publications and source records attributed to Weston Nielson.

2 recordsLinked to original sources

Compressive sensing lattice dynamics. I. General formalism

{\it Ab initio\} calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi-)harmonic approximation (i.e., assuming non-interacting phonons with infinite lifetimes), but it remains difficult to treat anharmonicity in all but the simplest compounds. We detail a systematic information theory based approach to deriving {\it ab initio\} anharmonic force constants: compressive sensing lattice dynamics (CSLD). The non-negligible terms that are necessary to reproduce the first-principles calculated interatomic forces are automatically selected by minimizing the $\ell_1$ norm (sum of absolute values) of the scaled force constants. By using efficient sampling of the configuration space using a modest number of atomic configurations with quasi-random displacements, CSLD is well suited for deriving accurate anharmonic potentials for complex multicomponent compounds with large unit cells. We demonstrate the power and generality of CSLD by calculating the phonon lifetimes and thermal transport properties of Type-I Si clathrates.

physics.comp-ph

Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations

First-principles prediction of lattice thermal conductivity $κ_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics (CSLD). Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Non-intuitively, high accuracy is achieved when the model is trained on first-principles forces in {\it quasi-random\/} atomic configurations. The method is demonstrated for Si, NaCl, and Cu$_{12}$Sb$_4$S$_{13}$, an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature $κ_L$ to values near the amorphous limit.

cond-mat.mtrl-sci