Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework

Abstract

One of the most accurate approaches for calculating lattice thermal conductivity, ${\kappa }_l$, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path. High computational costs and lack of automation in the frameworks using this methodology affect the discovery rate of novel materials with ad-hoc properties. Here, we present the Automatic-Anharmonic-Phonon-Library, AAPL. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain ${\kappa }_l$, and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. We show an "experiment versus theory" study of the approach, we compare accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation, we demonstrate that it is possible to improve accuracy without increasing computational requirements by combining AAPL with the pseudo-hybrid functional ACBN0.

arXiv comment11 pages, 3 figures

References in corpus (15)

• High-throughput electronic band structure calculations: challenges and tools
• AFLOW: An automatic framework for high-throughput materials discovery
• Distribution of phonon lifetime in Brillouin zone
• Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
• Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations
• The role of lighter and heavier embedded nanoparticles on the thermal conductivity of SiGe alloys
• Improved Callaway model for Lattice Thermal Conductivity
• Effective and accurate representation of extended Bloch states on finite Hilbert spaces
• Superionicity and Polymorphism in Calcium Fluoride at High Pressure
• Dynamic of a non homogeneously coarse grained system
• Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets
• Accurate Tight-Binding Hamiltonians for 2D and Layered Materials
• Structure maps for hcp metals from first principles calculations
• Accurate $abinitio$ tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles
• The AFLOW Library of Crystallographic Prototypes

Cited by in corpus (1)

• Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective