Materials Reports 2022, Vol. 36 Issue (Z1): 22020116-6 |
INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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First-principle Study on the Effect of Al, Cr and Fe Doping on the Mechanical Properties of KDP (001) Crystal Surface |
JIA Huiling1,2, YU Haibin1, WU Jinxiu2,3, TAN Xin1, WANG Feng1, SUN Shiyang1
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1 College of Mechanical Engineering, Inner Mongolia University of Sciences and Technology, Baotou 014010, Inner Mongolia, China 2 Key Laboratory of Green Extraction and Efficient Utilization of Light Rare-Earth Resources, Ministry of Education, Baotou 014010, Inner Mongolia, China 3 College of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia, China |
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Abstract The tensile and shear stress-strain curves of KDP (001) crystal plane and trivalent metal Al, Cr, Fe-doped KDP (001) crystal surface were simulated using the first-principle method based on density functional theory in this study. The ideal strength, radial distribution function, electronic density of states and charge density distribution were analyzed. The results showed that the lattice constant increased only slightly after doping KDP crystal with Al, Cr and Fe. Fermi level was mainly occupied by the Al-3s, Cr-3d and Fe-3d orbitals of doped elements, and the O-2p orbital moved to low energy level, so the structure became stable. The tensile and shear elastic modulus and ideal strength of the three doped systems in the [001] and [100] directions were higher than those of KDP crystal, while the shear elastic modulus and ideal strength in the [110] direction were almost unchanged. In the stretching process along the [001] direction, the ideal and doped KDP (001) crystal planes maintained the tetragonal structure. The density of states distribution of KDP (001) crystal plane was almost unchanged. The O-2p orbit of Al, Cr, Fe-doped systems moved from low energy level to high energy level, so the structure became unstable. In the shear process along the [100] and [110] directions, the ideal and doped systems were transformed from tetragonal system to monoclinic system. The density of states distribution of the ideal and Cr-doped KDP (001) crystal planes was almost unchanged. The O-2p orbit of Al, Fe-doped systems moved from high energy level to low energy level, so the structure became stable. KDP crystal was prone to undergo shear deformation along the [110] direction.
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Published: 05 June 2022
Online: 2022-06-08
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Fund:National Natural Science Foundation of China (51965053). |
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1 卢成伟. KDP晶体非线性吸收均匀性研究.硕士学位论文, 山东大学, 2018. 2 文继斌, 耿锋, 黄进, 等.人工晶体学报, 2018, 47(2), 359. 3 秦梦飞, 许心光, 王波, 等. 光学精密工程, 2019, 27(3), 511. 4 王坤鹏, 房昌水, 张建秀, 等.人工晶体学报, 2004, 33(1), 48. 5 谢兴龙.安徽师范大学学报(自然科学版), 2018, 41(2), 103. 6 卢永强, 王圣来, 许心光, 等. 硅酸盐通报, 2009, 28(4), 631. 7 丁建旭, 刘冰, 王圣来, 等. 无机材料学报, 2011, 26(4), 354. 8 王波, 王圣来, 房昌水, 等. 人工晶体学报, 2005, 34(2), 205. 9 王洪祥, 马恩财, 高石, 等.材料科学与工艺, 2009, 17(1), 40. 10 曹先锁, 吴东江, 王奔, 等.人工晶体学报, 2008, 37(3), 704. 11 刘亚中. KDP晶体纳米压痕实验及有限元仿真. 硕士学位论文, 哈尔滨工业大学, 2006. 12 陈晓明, 张亚冬, 刘馨璐, 等. 科技通报, 2014, 30(2), 65. 13 Fang T, Lambropoulos J C. Journal of the American Ceramic Society, 2010, 85(1),174. 14 武玉琳, 康瑞明, 徐玉涛, 等. 沧州师范学院学报, 2021, 37(1), 30. 15 周琦,王虎,齐红基,等. 人工晶体学报, 2018, 47(6),1157. 16 Hafner J. Journal of Computational Chemistry, 2008, 29(13),2044. 17 Perdew J P, Burke K, Ernzerhof M. Physical Review Letters, 1996, 77(18), 3865. 18 Monkhorst H J, Pack J D. Physical Review B, 1976, 13(12),5188. 19 West J. Ferroelectrics, 1987, 71(1), 1. 20 Morosin B, Samara G A. Ferroelectrics, 1971, 3(1), 49. 21 熊明姚, 罗玲, 刘丹, 等.原子与分子物理学报, 2022, 39(2), 16. 22 Zhou H B, Zhang Y, Liu Y L, et al. Journal of Physics Condensed Matter, an Institute of Physics Journal, 2009, 21(17), 175407. 23 Fu L, Zhang Q, Tang B Y. Advanced Materials Research, 2012, 476-478, 2523. 24 Cai W, Katrusiak A. Dalton Transactions, 2013, 42(4), 863. |
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