Prediction of Spectral Phonon Mean Free Path and Thermal Conductivity with Applications to Thermoelectrics and Thermal Management: A Review

Table 3

Comparison of different methods for predicting spectral phonon relaxation time and thermal conductivity.

Methods	Analytical model	ALD calculation		MD simulation
		Standard SMRTA	Iterative Scheme	Time NMA	Frequency NMA
Equations	Table 1	Equations (14), (15), and (16)	Equations (14), (15), (16), (17), and (18)	Equations (30), (31), and (33)	Equations (33) and (35)	Equations (33) and (36)
Characteristics	Lots of approximations, need fitting parameters	𝑁 and 𝑈 processes are independent thermal resistant sources	𝑁 process does not provide thermal resistant itself	Eigenvectors needed		Eigenvectors not needed
		Need 2nd- and 3rd-order IFCs		Need interatomic potential (or ab initio MD)
Suitable for	Long wavelength, Debye model	Low temperature higher-order anharmonicity not large		Higher than Debye temperature
		Temperature not too low, quantum effect negligible
Accuracy	Low	Medium	Higher	Higher
Computational complexity		High	Higher	Low
Applications so far	Some thermal conductivity analysis and prediction	Pure and isotope-doped bulk, alloy superlattice, nanostructures		Pure lattice Materials with surrounding influences
Further research		Temperature dependent IFCs, 4th- and higher-order phonon scattering		Accurate interatomic potential, large domain first    principle MD, defects, boundaries