Thermal properties of high-k Hf1-xSixO2
Classical atomistic simulations based on the lattice dynalnics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hfl-xSixO2. The coefficients of thermal expansion, specific heat, Griineisen parameters, phonon densities o...
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| Published in | 中国物理B：英文版 Vol. 21; no. 7; pp. 431 - 438 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.07.2012
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/21/7/076501 |
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| Summary: | Classical atomistic simulations based on the lattice dynalnics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hfl-xSixO2. The coefficients of thermal expansion, specific heat, Griineisen parameters, phonon densities of states and Debye temperatures are calculated at different temperatures and for different Si-doping concentrations. With the increase of the Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at a constant volume of Hf1-mSixO2 also decreases. The Griineisen parameter is about 0.95 at temperatures less than 100 K. Compared with Si-doped HfO2, pure HfO2 has a higher Debye temperature when the temperature is less than 25 K, while it has lower Debye temperature when the temperature is higher than 50 K. Some simulation results fit well with the experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf1-mSixO2. |
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| Bibliography: | Classical atomistic simulations based on the lattice dynalnics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hfl-xSixO2. The coefficients of thermal expansion, specific heat, Griineisen parameters, phonon densities of states and Debye temperatures are calculated at different temperatures and for different Si-doping concentrations. With the increase of the Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at a constant volume of Hf1-mSixO2 also decreases. The Griineisen parameter is about 0.95 at temperatures less than 100 K. Compared with Si-doped HfO2, pure HfO2 has a higher Debye temperature when the temperature is less than 25 K, while it has lower Debye temperature when the temperature is higher than 50 K. Some simulation results fit well with the experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf1-mSixO2. thermal properties, lattice structure, high-k material Si Feng-Juan, Lu Wen-Jiang, and Tang Fu-Linga） State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering Lanzhou University of Technology, Lanzhou 730050, China b） Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of Education, Lanzhou University of Technology, Lanzhou 730050, China 11-5639/O4 |
| ISSN: | 1674-1056 2058-3834 |
| DOI: | 10.1088/1674-1056/21/7/076501 |