Predicting the lattice thermal conductivity
(κL) of compounds prior to synthesis is an extremely
challenging task
because of complexity associated with determining the phonon scattering
lifetimes for underlying normal and Umklapp processes. An accurate ab initio prediction is computationally very expensive,
and hence one seeks for data-driven alternatives. We perform machine
learning (ML) on theoretically computed κL of half-Heusler
(HH) compounds. An exhaustive descriptor list comprising elemental
and compound descriptors is used to build several ML models. We find
that ML models built with compound descriptors can reach high accuracy
with a fewer number of descriptors, while a set of a large number
of elemental descriptors may be used to tune the performance of the
model as accurately. Thereby, using only the elemental descriptors,
we build a model with exceptionally high accuracy (with an R
2 score of ∼0.98/0.97 for the train/test
set) using one of the compressed sensing techniques. This work, while
unfolding the complex interplay of the descriptors in different dimensions,
reveals the competence of the readily available elemental descriptors
in building a robust model for predicting κL.
Scanning the potential energy surface for a given compositional space via E_hull analysis is not sufficient to comment on their thermodynamic stability, since the contribution stemming from the vibrational free...
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