TY - JOUR
T1 - Calculation of the thermal conductivity of L2SrAl 2O7 (L= La, Nd, Sm, Eu, Gd, Dy)
AU - Feng, Jing
AU - Wan, Chunlei
AU - Xiao, Bing
AU - Zhou, Rong
AU - Pan, Wei
AU - Clarke, David R.
PY - 2011/7/12
Y1 - 2011/7/12
N2 - Density functional perturbation theory, combined with quasi-harmonic approximation theory and the Debye theory, has been used to calculate the thermal conductivity of the double-perovskite perovskite slab-rocksalt layer oxide compounds L2SrAl2O7 (L= La, Nd, Sm, Eu, Gd, and Dy), a promising class of high-temperature thermal insulators. The predicted properties are compared with experimental data and show excellent agreement from room temperature up to 1000 °C. This indicates that the methodology is an effective approach to calculating the thermal conductivity of complex, defect-free crystal structures.
AB - Density functional perturbation theory, combined with quasi-harmonic approximation theory and the Debye theory, has been used to calculate the thermal conductivity of the double-perovskite perovskite slab-rocksalt layer oxide compounds L2SrAl2O7 (L= La, Nd, Sm, Eu, Gd, and Dy), a promising class of high-temperature thermal insulators. The predicted properties are compared with experimental data and show excellent agreement from room temperature up to 1000 °C. This indicates that the methodology is an effective approach to calculating the thermal conductivity of complex, defect-free crystal structures.
UR - https://www.scopus.com/pages/publications/79961174279
U2 - 10.1103/PhysRevB.84.024302
DO - 10.1103/PhysRevB.84.024302
M3 - 文章
AN - SCOPUS:79961174279
SN - 1098-0121
VL - 84
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 2
M1 - 024302
ER -