期刊
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
卷 97, 期 8, 页码 2484-2490出版社
WILEY-BLACKWELL
DOI: 10.1111/jace.12961
关键词
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资金
- National Outstanding Young Scientist Foundation [59925208]
- Natural Sciences Foundation of China [50672102, 50832008, 51032006, 91226202]
A systematical ab initio analysis on MP2O7 ( M = Ti, Hf) is presented in this work. Density functional theory ( DFT) computations were performed for the electronic, mechanical, and thermal properties of MP2O7. Heterogeneous bonding nature of MP2O7 was revealed by examining the structural and electronic properties, M-O bonds were weaker than P-O bonds. The elastic constants and polycrystalline mechanical properties of MP2O7 were reported. Based on the low shear-modulus-tobulk- modulus ratios and positive Cauchy pressure, MP2O7 ceramics were predicted to be quasi-ductile. In addition, the minimum thermal conductivities were estimated to be 1.52 and 0.99 W.m(-1).K-1 for TiP2O7 and HfP2O7, respectively. The ultra-low thermal conductivities were contributed to the lattice phonon scattering due to the heterogeneous bonding nature. Our theoretical results emphasize the importance of weak M-O bonds in the determination of mechanical and thermal properties of MP2O7.
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