Published October 15, 2011 | Version v1
Journal article Metadata-only

Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations

Creators

  • 1. Thermal Protection Materials Branch, Mail Stop 234-1, NASA Ames Research Center, Moffett Field, California 94035 (United States)
  • 2. Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29631 (United States)
  • 3. Entry Systems and Technology Division, Mail Stop 230-3, NASA Ames Research Center, Moffett Field, California 94035 (United States)

Description

Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations, which can be identified with mixed metal-Boron optical phonon modes. Results for temperatures from 300K to 1000K are presented.

Additional details

Identifiers

DOI
10.1063/1.3647754;

Publishing Information

Journal Title
Journal of Applied Physics
Journal Volume
110
Journal Issue
8
Journal Page Range
p. 083507-083507.4
ISSN
0021-8979
CODEN
JAPIAU

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
43126489
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S36: MATERIALS SCIENCE;
Descriptors DEI
CERAMICS; COMPUTERIZED SIMULATION; CORRELATION FUNCTIONS; CRYSTAL LATTICES; HAFNIUM BORIDES; INTERATOMIC FORCES; MOLECULAR DYNAMICS METHOD; MONOCRYSTALS; OSCILLATIONS; PHONONS; POTENTIAL ENERGY; POTENTIALS; TEMPERATURE DEPENDENCE; THERMAL CONDUCTIVITY; ZIRCONIUM BORIDES
Descriptors DEC
BORIDES; BORON COMPOUNDS; CALCULATION METHODS; CRYSTAL STRUCTURE; CRYSTALS; ENERGY; FUNCTIONS; HAFNIUM COMPOUNDS; PHYSICAL PROPERTIES; QUASI PARTICLES; REFRACTORY METAL COMPOUNDS; SIMULATION; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENT COMPOUNDS; ZIRCONIUM COMPOUNDS

Optional Information

Notes
(c) 2011 American Institute of Physics