Lattice dynamics of anharmonic solids from first principles

By O. Hellman, Igor A. Abrikosov, S. Simak. 2011

446 citations recorded by the source corpus.

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. This is realised using first principles calculations. The class of methods based on density functional theory generally ignores temperature effects. To accurately describe the intermediate temperature characteristics I have made adjustments to existing frameworks and developed a qualitatively new method. The new technique, the high temperature effective potential method, is a general theory. The validity is proven on a number of model systems. Other subprojects include low-dimensional segregation effects, adjustments to defect concentration formalism and optimisations of ionic conductivity.

Subfields: Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/b94bc04e55f459872a786e9b36e64d3826022541

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Geophysics

1. C. Hua
2. S. Lee
3. L. Lindsay
4. X. Ruan
5. J. A. Flores-Livas
6. Ryotaro Arita
7. M. Eremets
8. G. Profeta

In Materials Chemistry

1. C. Hua
2. S. Lee
3. X. Ruan
4. L. Lindsay
5. J. A. Flores-Livas
6. G. Profeta
7. A. Sanna
8. Ronggui Yang

Citations in the corpus

• Survey of ab initio phonon thermal transport (2018, methodology): “More sophisticated methods have been developed for which lattice expansion and temperature-dependent force constants are determined for subsequent k calculations at each temperature based on small-scale MD simulations and by mapping to an effective potential [88,89], compressive sensing [90], self-c”
• A perspective on conventional high-temperature superconductors at high pressure: Methods and materials (2019, methodology): “Anharmonic effects at a non-perturbative level are treated within ab-initio molecular dynamics (AIMD) methods [210, 211, 212, 213].”