Structural, thermo-elastic, electro-magnetic and thermoelectric attributes of quaternary CoNbMnX (X = Al, Si) Heusler alloys

Mubarak, A. A.; Saad, S.; Hamioud, Farida; Elaimi, Mahmoud Al

doi:10.1016/j.solidstatesciences.2020.106397

Cited by 12 publications

(1 citation statement)

References 38 publications

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“…34 The TiVMoAl system has a l s o b e e n s t u d i e d w i t h a d i s o r d e r i n 4 s i t e s Ti 0.87 V 0.04 Mo 0.03 Al 0.06 . 35 TiSiCoMn, 36 ViSiCoCr, 37 and NbAl-CoMn 38 have been already investigated by DFT calculations. The compounds are also reported in their articles as semiconductors in their ground state.…”

Section: ■ Resultsmentioning

confidence: 99%

Screening New Quaternary Semiconductor Heusler Compounds By Machine-Learning Methods

Xie,

Crivello,

Barreteau

2023

Chem. Mater.

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The following work presents a theoretical workflow to accelerate the discovery of new quaternary Heusler compounds for thermoelectric applications. The process consists of several steps: (i) construction of a consistent home-made DFT learning database with a limited set of compounds mainly involving unary, binary, and ternary configurations; (ii) machine-learning regression to estimate the heat of formation for all possible arrangements of atoms in the 4 crystallographic sites of the Heusler phase; (iii) classification learning to predict the semiconductor (SC) feature; (iv) verification of stable SC compounds through a convex hull analysis of the ground state for each quaternary system; and (v) phonon calculation to check the mechanical stabilities of the final candidates. From a selection of 24 chemical elements, 13 272 unique DFT calculations were performed among all 244 = 331 776 configurations. The learning and screening process led to predict the properties of all quaternaries (24 × 23 × 22 × 21 = 255 024) along with the discovery of 8 new stable semiconducting compounds (TaAlCoMn, TaSiFeMn, NbAlCoMn, NbSiFeMn, ···), promising potential interest in thermoelectric properties.

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