✦ LIBER ✦

Filler-reduced phonon conductivity of thermoelectric skutterudites: Ab initio calculations and molecular dynamics simulations

✍ Scribed by Baoling Huang; Massoud Kaviany

Book ID: 103999112
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 932 KB
Volume: 58
Category: Article
ISSN: 1359-6454
DOI: 10.1016/j.actamat.2010.05.002

No coin nor oath required. For personal study only.

✦ Synopsis

The phonon conductivities of CoSb 3 and its Ba-filled structure Ba x (CoSb 3 ) 4 are investigated using first-principle calculations and molecular dynamics (MD) simulations, along with the Green-Kubo theory. The effects of fillers on the reduction of the phonon conductivity of filled skutterudites are then explored. It is found that the coupling between filler and host is strong, with minor anharmonicity. The phonon density of states and its dispersion are significantly influenced by filler-induced softening of the host bonds (especially the short Sb-Sb bonds). Lattice dynamics and MD simulations show that, without a change in the host interatomic potentials, the filler-host bonding alone cannot lead to significant alteration of acoustic phonons or lowering of phonon conductivity. The observed smaller phonon conductivity of partially filled skutterudites is explained by treating it as a solid solution of the empty and fully filled structures.

📜 SIMILAR VOLUMES

Structure, interaction and property of a

Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and Ab initio calculation

✍ Guangren Yu; Suojiang Zhang; Guohui Zhou; Xiaomin Liu; Xiaochun Chen 📂 Article 📅 2007 🏛 American Institute of Chemical Engineers 🌐 English ⚖ 677 KB

## Abstract Imidazolium ionic liquids (ILs) can be functionalized by introducing NH~2~, which were found to be excellent solvents for CO~2~ capture and electrophile separation, however, some disadvantages, e.g., the relatively high viscosities, limit their eventual large‐scale applications. To und

Accurate Determination of Nuclear Quadru

Accurate Determination of Nuclear Quadrupole Coupling Constants and Other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations

✍ Debra J. Searles; Hanspeter Huber 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 52 KB 👁 2 views

Calculation of free-energy curves for th

Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation

✍ S. Tolosa Arroyo; A. Hidalgo Garcia; J.A. Sansón Martín 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 242 KB

Calculation of transport properties of n

Calculation of transport properties of neon in the liquid, supercritical, and gaseous state by molecular dynamics simulations applying an ab initio pair potential

✍ Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Mar 📂 Article 📅 1993 🏛 American Chemical Society 🌐 English ⚖ 621 KB

Use of molecular dynamics simulations wi

Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice

✍ Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles; Marc Welker 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 757 KB

The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli

Exceptional Thermodynamic Stability of D

Exceptional Thermodynamic Stability of DNA Duplexes Modified by Nonpolar Base Analogues Is due to Increased Stacking Interactions and Favorable Solvation: Correlated Ab Initio Calculations and Molecular Dynamics Simulations

✍ David Řeha; Michal Hocek; Pavel Hobza 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 369 KB 👁 1 views

## Abstract The geometries of DNA hexamer (5′‐GGAACC‐3′) and DNA 13‐mer (5′‐GCGTACACATGCG‐3′) have been determined by molecular dynamics (MD) simulations using an empirical force field. The central canonical base pair was replaced by a pair of nonpolar base analogues, 2,2′‐bipyridyl and 3‐methyliso