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Theoretical study on crystal structures, elastic stiffness, and intrinsic thermal conductivities of beta-, gamma-, and delta-Y2Si2O7
Y. X.; Wang Luo, J. M.; Li, J. N.; Hu, Z. J.; Wang, J. Y.
2015
Source PublicationJournal of Materials Research
ISSN0884-2914
Volume30Issue:4Pages:493-502
AbstractYttrium disilicates (Y2Si2O7), well known for its complex polymorphism, are promising candidates for high-temperature structural materials and environmental barrier coatings due to their good properties in harsh environments. In this study, the crystal structure, elastic stiffness, and temperature dependence of the lattice thermal conductivity of beta-, gamma-, and delta-Y2Si2O7 are studied using first-principles calculations. Divergences of elastic stiffness are attributed to the different crystal structures and bonding strength of the polymorphs. Specially, the Si-O-Si bridge of delta phase bends with an angle of 158.1 degrees, and this configuration enhances the bonding heterogeneity but weakens the bonding strength and stability. According to the prediction of lattice thermal conductivity using the Debye-Slack model, beta-, gamma-, and delta-Y2Si2O7 are characterized with very low thermal conductivity. In addition, the deviation of lattice thermal conductivities of Y2Si2O7 polymorphs is dominated by two vital factors, anharmonicity of phonon scattering and complexity of crystal structure. The present method could be used to investigate the specific factors dominating lattice thermal conductivity and may promisingly be generalized to search novel candidates with extremely low lattice thermal conductivity.
description.department[luo, yixiu ; wang, jiemin ; wang, jingyang] chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, shenyang 110016, peoples r china. [li, junning ; hu, zijun] aerosp res inst mat & proc technol, sci & technol adv funct composite lab, beijing 100076, peoples r china. ; wang, jy (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, shenyang 110016, peoples r china. ; jywang@imr.ac.cn
KeywordX-ray-diffraction Mechanical-properties Yttrium Silicates Barrier Coatings Gamma-y2si2o7 Disilicate Powder Composites Stability Behavior
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73881
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
Y. X.,Wang Luo, J. M.,Li, J. N.,et al. Theoretical study on crystal structures, elastic stiffness, and intrinsic thermal conductivities of beta-, gamma-, and delta-Y2Si2O7[J]. Journal of Materials Research,2015,30(4):493-502.
APA Y. X.,Wang Luo, J. M.,Li, J. N.,Hu, Z. J.,&Wang, J. Y..(2015).Theoretical study on crystal structures, elastic stiffness, and intrinsic thermal conductivities of beta-, gamma-, and delta-Y2Si2O7.Journal of Materials Research,30(4),493-502.
MLA Y. X.,et al."Theoretical study on crystal structures, elastic stiffness, and intrinsic thermal conductivities of beta-, gamma-, and delta-Y2Si2O7".Journal of Materials Research 30.4(2015):493-502.
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