Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

K Pal, Y Xia, J Shen, J He, Y Luo… - npj Computational …, 2021 - nature.com
The development of efficient thermal energy management devices such as thermoelectrics
and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l) …

Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity

K Pal, CW Park, Y Xia, J Shen… - npj Computational …, 2022 - nature.com
We design an advanced machine-learning (ML) model based on crystal graph convolutional
neural network that is insensitive to volumes (ie, scale) of the input crystal structures to …

Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies

MV Grigoriev, LA Solovyov, AV Ruseikina… - International Journal of …, 2022 - mdpi.com
In this work, we report on the synthesis, in-depth crystal structure studies as well as optical
and magnetic properties of newly synthesized heterometallic quaternary selenides of the …

Synthesis, Structure, and Properties of EuLnCuSe3 (Ln = Nd, Sm, Gd, Er)

OV Andreev, VV Atuchin, AS Aleksandrovsky… - Crystals, 2021 - mdpi.com
EuLnCuSe3 (Ln= Nd, Sm, Gd, Er), due to their complex composition, should be considered
new materials with the ability to purposefully change the properties. Samples of the …

Regularities of the property changes in the compounds EuLnCuS3 (Ln= La-Lu)

AV Ruseikina, VA Chernyshev, DA Velikanov… - Journal of Alloys and …, 2021 - Elsevier
This work contains the results of complex experimental research of the compounds
EuLnCuS 3 (Ln= La-Lu) enhanced by the DFT calculations. It is aimed at the data …

Synthesis, structure, and properties of EuScCuS3 and SrScCuS3

AV Ruseikina, MS Molokeev, VА Chernyshev… - Journal of Solid State …, 2021 - Elsevier
The crystal structures of the first-synthesized compound EuScCuS 3 and previously known
SrScCuS 3 are refined by Rietveld analysis of X-ray powder diffraction data. The structures …

Synthesis, structural and spectroscopic properties of orthorhombic compounds BaLnCuS3 (Ln= Pr, Sm)

NO Azarapin, AS Aleksandrovsky, VV Atuchin… - Journal of Alloys and …, 2020 - Elsevier
Abstract Ternary sulfides BaPrCuS 3 and BaSmCuS 3 are first synthesized by the
sulphidation reaction of a mixture of related oxides and metal Cu in a flow of (CS 2, H 2 S) at …

Properties of oxysulfide phases and phase diagram of the Nd2S3–Nd2O3 system

SА Osseni, PO Andreev, AA Polkovnikov… - Journal of Solid State …, 2022 - Elsevier
We have determined the thermal characteristics and optical properties of the sulfide and
oxysulfide phases in the Nd 2 S 3-Nd 2 O 3 system. A congruent melting peak at …

Synthesis, structure, melting and optical properties of three complex orthorhombic sulfides BaDyCuS3, BaHoCuS3 and BaYbCuS3

NO Azarapin, VV Atuchin, NG Maximov… - Materials Research …, 2021 - Elsevier
Abstract Complex sulfides BaDyCuS 3, BaHoCuS 3 and BaYbCuS 3 were synthesized in a
flow of sulfiding gases (CS 2, H 2 S) at 900 о C from standard solutions of lanthanide and …

Features of phase equilibria and properties of phases in the Sb-Sm-Se system

MA Shtykova, VP Vorob'eva, PP Fedorov… - Journal of Solid State …, 2022 - Elsevier
The purpose of the paper is to establish the position of the tie-lines in the Sb-Sm-Se system
at 450​° C and 620​° C, to determine the optical band gap of the phases. The Sb …