Contributions of bonding heterogeneity to mechanical and thermal properties of rare earth molybdates for thermal barrier coatings

Shao, Xueguang; Sun, Yuanyuan; Zhang, Yanning; Qi, Wu; Zhao, Junqiao; Li, Yiran; Liu, Bin

doi:10.1016/j.jpcs.2022.111087

Cited by 5 publications

(4 citation statements)

References 57 publications

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“…A microscopic understanding of lattice dynamics and phonon transport is critically important for designing functional materials for diverse applications, such as thermoelectrics, − thermal barrier coatings, − thermal insulation, , thermal storage, , and optoelectronics . The development of modern computational approaches, along with rapid growth in high-performance computational architectures, makes it more routine to compute phonon transport properties of materials during the past decade.…”

Section: Introductionmentioning

confidence: 99%

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Rakesh Roshan,

Yedukondalu,

Pandey

et al. 2023

ACS Appl. Electron. Mater.

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Lattice thermal conductivity (κL) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882–896), anomalous κL trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative κL reveal that low-lying optical phonon modes significantly boost κL alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances κL. Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in κL for both AHs and AECs. To further explore the role of atomic mass contrast in κL, the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in κL. This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to κL and its implications on scattering rates by either enhancing or suppressing κL. These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low κL values, respectively.

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Section: Introductionmentioning

confidence: 99%

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Rakesh Roshan,

Yedukondalu,

Pandey

et al. 2023

ACS Appl. Electron. Mater.

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“…The ZT value was found to reach 1.8 at 900 K, which corresponds to a material exhibiting good thermoelectric properties [49]. Apart from HEA, other, more conventional, types of compounds have been reported bearing low thermal conductivity, such as Zintl phases (e.g., Ba 2 ZnSb 2 [50]), argyrodites [51], sulfide-containing films [52], rare-earth molybdates [53], perovskites (e.g., [54]), and defective metal chalcogenide thin films [55], to cite a few. Typically, the thermal conductivity of these compounds lies below 1 W/(m K).…”

Section: Introductionmentioning

confidence: 97%

Investigation of PbSnTeSe High-Entropy Thermoelectric Alloy: A DFT Approach

2022

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Thermoelectric materials have attracted extensive attention because they can directly convert waste heat into electric energy. As a brand-new method of alloying, high-entropy alloys (HEAs) have attracted much attention in the fields of materials science and engineering. Recent researches have found that HEAs could be potentially good thermoelectric (TE) materials. In this study, special quasi-random structures (SQS) of PbSnTeSe high-entropy alloys consisting of 64 atoms have been generated. The thermoelectric transport properties of the highest-entropy PbSnTeSe-optimized structure were investigated by combining calculations from first-principles density-functional theory and on-the-fly machine learning with the semiclassical Boltzmann transport theory and Green–Kubo theory. The results demonstrate that PbSnTeSe HEA has a very low lattice thermal conductivity. The electrical conductivity, thermal electronic conductivity and Seebeck coefficient have been evaluated for both n-type and p-type doping. N-type PbSnTeSe exhibits better power factor (PF = S2σ) than p-type PbSnTeSe because of larger electrical conductivity for n-type doping. Despite high electrical thermal conductivities, the calculated ZT are satisfactory. The maximum ZT (about 1.1) is found at 500 K for n-type doping. These results confirm that PbSnTeSe HEA is a promising thermoelectric material.

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“…Discovery and design of functional quasi two-dimensional (2D) layered materials with extremely low or high lattice thermal conductivity (κ l ) are crucial for thermal energy management applications. , Ultralow κ l materials find potential applications in thermoelectrics, , thermal insulation, , thermal storage, , and thermal barrier coatings, − while high κ l materials find applications in power electronics and solid state lighting. , A plethora of mechanisms ,− including rattling, , strong quartic anharmonicity, , bonding heterogeneity, and various chemical bonding principles were proposed to achieve low κ l . Among them, bonding heterogeneity is an essential mechanism, and it is an intrinsic property of layered materials.…”

Section: Introductionmentioning

confidence: 99%

“…Tan et al have shown that the band gaps of lead dihalides increase from 2.3 eV (PbI 2 ) to 5.8 eV (PbF 2 ), which are the ideal wide band gap semiconductors to develop UV photodetectors. Ultrawide band gap (UWBG) semiconductors have been widely employed in many applications such as power electronics and solid-state lightings. , Recently, materials with a combination of a UWBG and an ultralow κ l have gained a lot of attention as these materials find promising applications in thermal barrier coatings and turbine industry applications. − …”

Section: Introductionmentioning

confidence: 99%

Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

Rakesh Roshan,

Yedukondalu,

Rajaboina

et al. 2024

Inorg. Chem.

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Materials with an extreme lattice thermal conductivity (κ l ) are indispensable for thermal energy management applications. Layered materials provide an avenue for designing such functional materials due to their intrinsic bonding heterogeneity. Therefore, a microscopic understanding of the crystal structure, bonding, anharmonic lattice dynamics, and phonon transport properties is critically important for layered materials. Alkaline-earth halofluorides exhibit anisotropy from their layered crystal structure, which is strongly determined by axial bond(s), and it is attributed to the large axial ratio (c/a > 2) for CaBrF, CaIF, and SrIF, in which Br/I acts as a rattler, as evidenced from potential energy curves and phonon density of states. The low axial (c/a) ratio leads to relatively isotropic κ l values in the BaXF (X = Cl, Br, I) series. MXF (M = Ca, Sr, Ba) compounds exhibit highly anisotropic (a large phonon transport anisotropy ratio of 10.95 for CaIF) to isotropic (a small phonon transport anisotropy ratio of 1.49 for BaBrF) κ l values despite their iso-structure. Moreover, ultralow κ l (<1 W/m K) values have been predicted for CaBrF, CaIF, and SrIF in the out-of-plane direction due to weak van der Waals (vdWs) bonding. Overall, this comprehensive study on MXF compounds provides insights into designing low κ l layered materials with a large axial ratio by fine-tuning out-of-plane bonding from ionic to vdWs bonding.

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Contributions of bonding heterogeneity to mechanical and thermal properties of rare earth molybdates for thermal barrier coatings

Cited by 5 publications

References 57 publications

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Investigation of PbSnTeSe High-Entropy Thermoelectric Alloy: A DFT Approach

Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

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