Thermal and mechanical properties of double perovskite-type Ba2YNbO6 ceramic

Thermal and mechanical properties of double perovskite-type Ba2YNbO6 ceramic Full article

Journal

Ceramics International
ISSN: 0272-8842 , E-ISSN: 1873-3956

Output data

Year: 2026, Volume: 52, Number: 19, Pages: 34457-34464 Pages count : 8 DOI: 10.1016/j.ceramint.2026.02.315

Tags

Double perovskite, Thermal barrier coatings, Molecular dynamics simulations, Thermophysical and mechanical properties

Authors

Solodovnikov S.F. ¹ , Zeraati M. ² , Kuznetsov A.B. ^1,3 , Zolotova E.S. ¹ , Nasyrbaev A.R. ⁴ , Gulyaev I.P. ^5,1 , Igumenov I.K. ¹ , Shutilov R.A. ¹ , Maksimovsky E.A. ¹ , Pishchur D.P. ¹ , Yudin V.N. ¹ , Lukashov V.V. ^6,1 , Korolkov I.V. ¹ , Maltsev A.P. ^1,2 , Oganov A.R. ²

Affiliations

1	Nikolaev Institute of Inorganic Chemistry SB RAS, Acad. Lavrentyev Ave. 3, Novosibirsk 630090, Russia
2	Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, bld. 1, Moscow 121205, Russia
3	Sobolev Institute of Geology and Mineralogy SB RAS, Acad. Koptyug Ave. 3, Novosibirsk, 630090, Russia
4	National Research Tomsk Polytechnic University, Usova Str. 7, Tomsk 634034, Russia
5	Khristianovich Institute of Theoretical and Applied Mechanics SB RAS, Institutskaya Str. 4/1, Novosibirsk, 630090, Russia
6	Kutateladze Institute of Thermophysics SB RAS, Acad. Lavrentyev Ave. 1, Novosibirsk 630090, Russia

Funding (1)

Russian Science Foundation

Using a combination of advanced theoretical calculations with experimental measurements, the phase stability, thermal and mechanical properties of double perovskite Ba2YNbO6 (BYNO) were investigated to evaluate its potential as a top coat material for thermal barrier coatings (TBCs). Theoretical calculations using large-scale molecular dynamics simulations with machine learning interatomic potentials, revealed that BYNO possesses a promising combination of low thermal conductivity and thermal expansion coefficient (TEC). Experimentally, BYNO powder was prepared by stepwise solid-state reactions at 1100−1500 °C, followed by spark plasma sintering (SPS) at 1700 °C. The measured elastic moduli, Vickers nanohardness, linear TEC, and thermal conductivity are in good agreement with our calculations. Both molecular dynamics (MD) simulations and differential scanning calorimetry (DSC) confirmed a tetragonal to cubic phase transition Fm-3m → I4/m in BYNO near −10 °C. However, the measured low-temperature dependence of the lattice parameter and TEC of BYNO showed no deviations that could be caused by minor changes in the structure and unit cell volume during the transition. At 1000°С, BYNO exhibits an experimental thermal conductivity of ∼1.9 W/(m⋅K) and a linear TEC of ∼9.6 × 10−6 K−1, which are slightly lower than those of commonly used yttria-stabilized zirconia (YSZ). Combined with its satisfactory mechanical properties—a Young's modulus of 217 ± 15 GPa and a Vickers hardness of 7.18 ± 0.96 GPa—these characteristics suggest that BYNO may be a potential candidate material for TBC applications.

Solodovnikov S.F. , Zeraati M. , Kuznetsov A.B. , Zolotova E.S. , Nasyrbaev A.R. , Gulyaev I.P. , Igumenov I.K. , Shutilov R.A. , Maksimovsky E.A. , Pishchur D.P. , Yudin V.N. , Lukashov V.V. , Korolkov I.V. , Maltsev A.P. , Oganov A.R.
Thermal and mechanical properties of double perovskite-type Ba2YNbO6 ceramic
Ceramics International. 2026. V.52. N19. P.34457-34464. DOI: 10.1016/j.ceramint.2026.02.315 Scopus

Submitted:	Aug 30, 2025
Accepted:	Feb 21, 2026
Published online:	Feb 22, 2026
Published print:	Aug 7, 2026

≡ Scopus:

2-s2.0-105042218724