Si3N4 晶体的压电性能第一性原理研究

doi:10.3724/SP.J.1077.2011.00180

无机材料学报 ›› 2011, Vol. 26 ›› Issue (2): 180-184.DOI: 10.3724/SP.J.1077.2011.00180 CSTR: 32189.14.SP.J.1077.2011.00180

Si₃N₄ 晶体的压电性能第一性原理研究

曾一明, 郑燕青,忻隽,孔海宽, 陈辉, 涂小牛,施尔畏

中国科学院上海硅酸盐研究所, 上海201800

收稿日期:2010-04-28 修回日期:2010-09-01 出版日期:2011-02-20 网络出版日期:2011-01-21
作者简介:曾一明(1984-), 男, 博士研究生. E-mail:zengym@student.sic.ac.cn
基金资助:
国家自然科学基金(50772121);中国科学院知识创新工程重要方向项目(KGCX-2-YW-206)

First-principlesStudy of Piezoelectricity of Si₃N₄ Crystal

ZENG Yi-Ming, ZHENG Yan-Qing, XIN Jun, KONG Hai-Kuan,CHEN Hui, TU Xiao-Niu, SHI Er-Wei

ShanghaiInstitute of Ceramics, Chinese Academy of Sciences, Shanghai 201800, China

Received:2010-04-28 Revised:2010-09-01 Published:2011-02-20 Online:2011-01-21
Supported by:
National Nature Science Foundation of China (50772121); Knowledge Innovation Program of China Academy of Sciences (KGCX-2-YW-206)

摘要/Abstract

摘要： Si₃N₄是一种具有多种优越物化性能的多功能材料. 采用基于密度泛函理论(DFT)的第一性原理计算对Si₃N₄的高低温相(β、α)进行了对比研究. 对于α相, 计算得晶格常数 a =0.7678nm、 c =0.5566nm, 弹性刚度系数 c ₁₁= 4.232×10¹¹N/m²、 c ₃₃=4.615×10¹¹N/m²,压电应变常量 d ₃₃=0.402pC/N;而对于β相, a =0.7536nm、 c =0.2874nm,弹性刚度系数 c ₁₁=4.241×10¹¹N/m²、 c ₃₃=5.599×10¹¹N/m²,压电应变常量则几乎为零. 分析表明Si₃N₄的α、β两相均为高硬高强材料, 这与其结构由四面体组成的网络架构有关. 而Si₃N₄高低温相的压电性能都很差, 特别是β相的压电系数几乎为零, 这与其结构的对称性有关, 高温相结构的对称性更高, 形变引起的离子位移响应抵消更多.

关键词: Si₃N₄, 压电性能, 第一性原理, 晶体结构

Abstract: Si₃N₄ is apopular material with many excellent physicochemical properties. This presentwork make a comparative study on its low and high temperature phases (α- and β-Si₃N₄)by first-principles calculation based on density functional theory (DFT). Asfor α phase, the calculated lattice parameters are <>a=0.7678nm, <>c=0.5566nm;elastic- stiffness coefficients are c₁₁=4.232×10¹¹N/m², c₃₃=4.615×10¹¹N/m²; piezoelectric strain coefficients are <>d₃₃=0.402pC/N. While for β phase, they area=0.7536nm, c = 0.2874nm, c₁₁=4.241×10¹¹N/m², c₃₃=5.599×10¹¹N/m² and the piezoelectric strain coefficients are nearlyzero. The analysis shows that both α and β phases are high strength and highhardness, relating to their network structures of tetrahedron. Thepiezoelectricity is poor, especially for β-Si₃N₄. Thiscan be attributed to the structural symmetry, higher symmetry and lowerpiezoelectricity.

Key words: Si₃N₄, piezoelectricity, first-principles, crystal structure

中图分类号:

TQ174

曾一明, 郑燕青,忻隽,孔海宽, 陈辉, 涂小牛,施尔畏. Si₃N₄ 晶体的压电性能第一性原理研究[J]. 无机材料学报, 2011, 26(2): 180-184.

ZENG Yi-Ming, ZHENG Yan-Qing, XIN Jun, KONG Hai-Kuan,CHEN Hui, TU Xiao-Niu, SHI Er-Wei. First-principlesStudy of Piezoelectricity of Si₃N₄ Crystal[J]. Journal of Inorganic Materials, 2011, 26(2): 180-184.

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Si₃N₄ 晶体的压电性能第一性原理研究

First-principlesStudy of Piezoelectricity of Si₃N₄ Crystal

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