Modeling of influence of lithium vacancy on thermal conductivity in lithium aluminate

Tsuchihira, H.; Oda, Takuji; Tanaka, Satoru

doi:10.1016/j.fusengdes.2010.05.044

Cited by 7 publications

(3 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In particular, MD has been used to study the effects of vacancy, interstitial, and antisite defects on thermal conductivity [30,[38][39][40], and to determine the scattering of phonon wave packets by point defects [41]. Using relatively small systems imposed by the computational cost, these previous MD studies were limited to very high defect density (site fraction 0.5% [30], ≥ 0.0125% [38], ≥ 0.39% [39], ≥ 0.075% [40], and ≥ 0.016% [41]) even when a single defect is simulated. In contrast, a very high experimental vacancy concentration of 10 15 cm −3 only corresponds to a site fraction of 1.15 × 10 −6 %.…”

Section: Introductionmentioning

confidence: 99%

“…By using a discrete lattice directly in a computational system where defects of different sizes and shapes can be precisely replicated on an atomistic scale, molecular dynamics (MD) enables the effects of voids on thermal conductivity to be predicted from a known interatomic potential without additional assumptions. MD therefore provides a powerful means to study thermal transport [30][31][32][33][34][35][36][37][38][39][40]. In particular, MD has been used to study the effects of vacancy, interstitial, and antisite defects on thermal conductivity [30,[38][39][40], and to determine the scattering of phonon wave packets by point defects [41].…”

Section: Introductionmentioning

confidence: 99%

“…MD therefore provides a powerful means to study thermal transport [30][31][32][33][34][35][36][37][38][39][40]. In particular, MD has been used to study the effects of vacancy, interstitial, and antisite defects on thermal conductivity [30,[38][39][40], and to determine the scattering of phonon wave packets by point defects [41]. Using relatively small systems imposed by the computational cost, these previous MD studies were limited to very high defect density (site fraction 0.5% [30], ≥0.0125% [38], ≥0.39% [39], ≥0.075% [40], and ≥0.016% [41]) even when a single defect is simulated.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Effects of nano-void density, size and spatial population on thermal conductivity: a case study of GaN crystal

Zhou

Jones

2012

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

The thermal conductivity of a crystal is sensitive to the presence of surfaces and nanoscale defects. While this opens tremendous opportunities to tailor thermal conductivity, true 'phonon engineering' of nanocrystals for a specific electronic or thermoelectric application can only be achieved when the dependence of thermal conductivity on the defect density, size and spatial population is understood and quantified. Unfortunately, experimental studies of the effects of nanoscale defects are quite challenging. While molecular dynamics simulations are effective in calculating thermal conductivity, the defect density range that can be explored with feasible computing resources is unrealistically high. As a result, previous work has not generated a fully detailed understanding of the dependence of thermal conductivity on nanoscale defects. Using GaN as an example, we have combined a physically motivated analytical model and highly converged large-scale molecular dynamics simulations to study the effects of defects on thermal conductivity. An analytical expression for thermal conductivity as a function of void density, size, and population has been derived and corroborated with the model, simulations, and experiments.

show abstract