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
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
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.
作者简介: 贾慧灵,内蒙古科技大学机械工程学院教授、硕士研究生导师。1998年内蒙古工业大学化工过程机械专业本科毕业,2004年北京化工大学机械工程学院化工过程机械专业硕士毕业后到内蒙古科技大学工作至今,2017年北京化工大学材料科学与工程专业博士毕业。目前主要从事纳米复合材料结构和性能等方面的研究工作。发表论文40余篇,包括Journal of Alloys and Compounds,Computational Materials Science,Solid State Communications等。
引用本文:
贾慧灵, 于海滨, 吴锦绣, 谭心, 王峰, 孙士阳. Al、Cr、Fe掺杂对KDP(001)晶面力学性能影响的第一性原理研究[J]. 材料导报, 2022, 36(Z1): 22020116-6.
JIA Huiling, YU Haibin, WU Jinxiu, TAN Xin, WANG Feng, SUN Shiyang. First-principle Study on the Effect of Al, Cr and Fe Doping on the Mechanical Properties of KDP (001) Crystal Surface. Materials Reports, 2022, 36(Z1): 22020116-6.
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2022, Vol. 36 
