The role of lattice defects for structural, mechanical, and physical properties of HPT processed p-type skutterudite DD0.7Fe3CoSb12

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F25%3A00637112" target="_blank" >RIV/68081723:_____/25:00637112 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/25:00141835

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S1359645425005774?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1359645425005774?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.actamat.2025.121290" target="_blank" >10.1016/j.actamat.2025.121290</a>

Result language

angličtina

Original language name

The role of lattice defects for structural, mechanical, and physical properties of HPT processed p-type skutterudite DD0.7Fe3CoSb12

Original language description

HPT (high pressure torsion)-processed samples of p-type skutterudite DD0.7Fe3CoSb12 were systematically ninvestigated for clarifying the mechanisms behind the enhancements of mechanical properties and particularly of nthe thermoelectric figure of merit ZT. For the first time we combined experiments (differential scanning calonrimetry, X-ray diffractometry, energy dispersive spectroscopy, and scanning electron microscopy) with calcunlations by density functional theory (DFT). The results demonstrated that the individual thermal stabilities of nlattice defects from HPT-processing with special respect to their densities and arrays are responsible for the nproperties observed. The mechanical properties are mainly governed by dislocations and grain boundaries, while nthe thermoelectric figure of merit ZT is affected by the generation and annihilation of vacancy type defects: These nallow for the formation of low-angle grain boundaries out of the HPT induced dislocations with increasing nmisorientation between the grains as a function of deformation and annealing temperature. In contrast to simply nentangled dislocation cell walls, these low/high angle grain boundaries account for a minimum of the product of nresistivity and thermal conductivity, and thus of a maximum of ZT. DFT calculations not only provided formation nenergies of vacancies for the three atom sites in NdFe4Sb12 and NdCo4Sb12, but also insight on the stabilities of nthese compounds. The Nd vacancy formation in NdCo4Sb12 is the least energy-demanding, which makes the nstructure more stable than e.g. the Nd vacancy formation in NdFe4Sb12, where decreasing electron deficit ncompetes with increasing structure distortion.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/LM2023039" target="_blank" >LM2023039: R&D centre for plasma and nanotechnology surface modifications</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Acta Materialia

ISSN

1359-6454

e-ISSN

1873-2453

Volume of the periodical

296

Issue of the periodical within the volume

SEP

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

121290

UT code for WoS article

001524815700001

EID of the result in the Scopus database

2-s2.0-105009474292