116 research outputs found
Structural Complexity and Phonon Physics in 2D Arsenenes
In the quest for stable 2D arsenic phases, four different structures have
been recently claimed to be stable. We show that, due to phonon contributions,
the relative stability of those structures differs from previous reports and
depends crucially on temperature. We also show that one of those four phases is
in fact mechanically unstable. Furthermore, our results challenge the common
assumption of an inverse correlation between structural complexity and thermal
conductivity. Instead, a richer picture emerges from our results, showing how
harmonic interactions, anharmonicity and symmetries all play a role in
modulating thermal conduction in arsenenes. More generally, our conclusions
highlight how vibrational properties are an essential element to be carefully
taken into account in theoretical searches for new 2D materials
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
The lattice thermal conductivity ({\kappa}{\omega}) is a key property for
many potential applications of compounds. Discovery of materials with very low
or high {\kappa}{\omega} remains an experimental challenge due to high costs
and time-consuming synthesis procedures. High-throughput computational
pre-screening is a valuable approach for significantly reducing the set of
candidate compounds. In this article, we introduce efficient methods for
reliably estimating the bulk {\kappa}{\omega} for a large number of compounds.
The algorithms are based on a combination of machine-learning algorithms,
physical insights, and automatic ab-initio calculations. We scanned
approximately 79,000 half-Heusler entries in the AFLOWLIB.org database. Among
the 450 mechanically stable ordered semiconductors identified, we find that
{\kappa}{\omega} spans more than two orders of magnitude- a much larger range
than that previously thought. {\kappa}{\omega} is lowest for compounds whose
elements in equivalent positions have large atomic radii. We then perform a
thorough screening of thermodynamical stability that allows to reduce the list
to 77 systems. We can then provide a quantitative estimate of {\kappa}{\omega}
for this selected range of systems. Three semiconductors having
{\kappa}{\omega} < 5 W /(m K) are proposed for further experimental study.Comment: 9 pages, 4 figure
High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
Using finite-temperature phonon calculations and machine-learning methods, we
calculate the mechanical stability of about 400 semiconducting oxides and
fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92
mechanically stable compounds at high temperatures -- including 36 not
mentioned in the literature so far -- for which we calculate the thermal
conductivity. We demonstrate that the thermal conductivity is generally smaller
in fluorides than in oxides, largely due to a lower ionic charge, and describe
simple structural descriptors that are correlated with its magnitude.
Furthermore, we show that the thermal conductivities of most cubic perovskites
decrease more slowly than the usual behavior. Within this set, we also
screen for materials exhibiting negative thermal expansion. Finally, we
describe a strategy to accelerate the discovery of mechanically stable
compounds at high temperatures.Comment: 9 pages, 6 figure
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