Fe、Co及Ni单掺3C-SiC力学性能的第一性原理计算

doi:10.3969/j.issn.1001-1935.2021.06.004

耐火材料 ›› 2021, Vol. 55 ›› Issue (6): 476-482.DOI: 10.3969/j.issn.1001-1935.2021.06.004

Fe、Co及Ni单掺3C-SiC力学性能的第一性原理计算

闪静祎¹⁾(), 黄珍霞²⁾, 王军凯¹⁾(), 李韬¹⁾, 周轩¹⁾, 邢盈盈¹⁾

1)河南理工大学材料科学与工程学院河南省深地材料科学与技术重点实验室河南焦作 454003
2)河南理工大学化学化工学院河南焦作 454003

收稿日期:2021-01-15 出版日期:2021-12-15 发布日期:2021-12-10
通讯作者: 王军凯,男,1988年生,博士,讲师。E-mail: jkwang@hpu.edu.cn
作者简介:闪静祎:女,1999年生,本科。E-mail: 1766487634@qq.com
基金资助:
河南省科技攻关计划(212102210589);河南理工大学博士基金(B2019-40);省部共建耐火材料与冶金国家重点实验室开放基金(G201904)

First-principles calculation of mechanical properties of Fe,Co and Ni doped 3C-SiC

Shan Jingyi¹⁾(), Huang Zhenxia²⁾, Wang Junkai¹⁾(), Li Tao¹⁾, Zhou Xuan¹⁾, Xing Yingying¹⁾

1) Henan Key Laboratory of Materials on Deep-Earth Engineering,School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454003,Henan,China

Received:2021-01-15 Online:2021-12-15 Published:2021-12-10
Contact: Wang Junkai

摘要/Abstract

摘要：

碳化硅以其优异的性能被广泛应用于耐火材料领域。催化反应法合成碳化硅粉体的前景广阔,但加入的催化剂作为杂质却难以分离,而催化剂对产物碳化硅性能的影响尚缺乏研究。采用第一性原理平面波赝势法研究了催化剂种类(Fe、Co及Ni)和元素掺杂浓度(x,1.56%、3.125%、6.25%、12.5%)对3C-SiC热力学性质、力学性能、电子态密度等的影响。结果表明:1)Fe、Co及Ni掺杂3C-SiC晶体的结构稳定性由大到小依次为Fe-SiC、Co-SiC、Ni-SiC;2)当Fe元素掺杂浓度为1.56%(x)时,与未掺杂3C-SiC晶体相比,Fe-SiC体系体弹性模量值变化量为0.023%,剪切模量和杨氏模量变化量为3.57%与2.77%,硬度值和脆韧性基本未发生明显变化,态密度图也基本不变,说明低浓度Fe元素掺杂基本不影响3C-SiC体系的力学性能。因此,用Fe作催化剂,采用催化反应法制备的碳化硅粉体理论上是可以应用于耐火材料领域的。

关键词: 碳化硅, Fe、Co及Ni, 催化反应法, 第一性原理计算, 力学性能

Abstract:

SiC is widely used in the field of refractories because of its excellent mechanical properties.The synthesis of SiC powder by catalytic reaction has a bright future.However,it is difficult to separate the catalysts,which act as impurities.While the influence of catalysts on the properties of SiC has not been studied.Therefore,the first-principles plane-wave pseudopotential method was used to study the catalysts (Fe,Co and Ni) and the doping concentration (1.56%,3.125%,6.25%,and 12.5%,by atom) on the thermodynamic properties,the mechanical properties and the density of states (DOS) of 3C-SiC.The results show that:(1)the structure stability of 3C-SiC crystals doped with Fe,Co and Ni atoms decreases in the order of Fe-SiC,Co-SiC and Ni-SiC.(2)When the Fe doping concentration is 1.56%,compared with the undoped 3C-SiC crystal,the changes of the elasticity modulus,the shear modulus and the Young’s modulus of Fe-SiC are 0.023%,3.57% and 2.77%,and the hardness and the brittleness do not change obviously,and DOS diagram is basically unchanged,which shows that low concentration Fe doping has negligible effect on the mechanical properties of 3C-SiC system.Therefore,SiC powder prepared by catalytic reaction method with Fe as the catalyst can be used in the field of refractories in theory.

Key words: silicon carbide, Fe,Co and Ni, catalytic reaction method, first-principles calculation, mechanical properties

中图分类号:

TQ175.1

闪静祎, 黄珍霞, 王军凯, 李韬, 周轩, 邢盈盈. Fe、Co及Ni单掺3C-SiC力学性能的第一性原理计算[J]. 耐火材料, 2021, 55(6): 476-482.

Shan Jingyi, Huang Zhenxia, Wang Junkai, Li Tao, Zhou Xuan, Xing Yingying. First-principles calculation of mechanical properties of Fe,Co and Ni doped 3C-SiC[J]. Refractories, 2021, 55(6): 476-482.

图/表 6

图1 不同掺杂浓度SiC的晶胞模型

Fig.1 Unit cell models of SiC with different doping concentrations

表1 Fe、Co及Ni掺杂3C-SiC时对应的晶胞参数、生成焓和结合能

Table 1 Lattice parameter,enthalpy of formation and binding energy of 3C-SiC doped with Fe, Co and Ni

计算体系	a/nm	b/nm	c/nm	生成焓/eV	结合能/eV
SiC	0.436 4	0.436 4	0.436 4	-0.242	-6.916
Fe-SiC	0.873 0	0.873 0	0.873 0	-0.190	-6.866
Co-SiC	0.873 2	0.873 2	0.873 2	-0.182	-6.855
Ni-SiC	0.873 5	0.873 5	0.873 5	-0.175	-6.844

表2 Fe、Co及Ni掺杂3C-SiC的体弹性模量、剪切模量、杨氏模量、泊松比、硬度和B/G比值

Table 2 Bulk modulus,shear modulus,Young’s modulus,poisson ratio,hardness and B/G of 3C-SiC doped with Fe,Co and Ni

项目	SiC	Fe-SiC	Co-SiC	Ni-SiC
体弹性模量/GPa	212.03	212.08	211.32	210.74
剪切模量/GPa	189.40	182.63	152.70	153.74
杨氏模量/GPa	437.83	425.70	369.18	371.00
泊松比	0.156	0.165	0.209	0.207
硬度	33.15	30.99	22.36	22.71
B/G比值	1.119	1.161	1.384	1.371

图2 SiC、Fe-SiC、Co-SiC和Ni-SiC的总态密度图和分波态密度图

Fig.2 DOS and PDOS of SiC,Fe-SiC,Co-SiC and Ni-SiC

表3 不同浓度Fe掺杂3C-SiC体系的体弹性模量、剪切模量、杨氏模量、泊松比、硬度和B/G比值

Table 3 Bulk modulus,shear modulus,Young’s modulus,poisson ratio,hardness and B/G of 3C-SiC with different Fe doping concentrations

项目	Fe掺杂浓度(x)/%
项目	0	1.56	3.125	6.25	12.5
体弹性模量/GPa	212.03	212.08	212.08	211.82	211.21
剪切模量/GPa	189.40	182.63	176.41	163.20	140.21
杨氏模量/GPa	437.83	425.70	414.34	389.56	344.71
泊松比	0.156	0.165	0.174	0.193	0.229
硬度	33.15	30.99	29.06	25.21	19.01
B/G比值	1.119	1.161	1.216	1.298	1.514

图3 不同Fe掺杂浓度3C-SiC的总态密度图和分波态密度图

Fig.3 DOS and PDOS of 3C-SiC with different Fe doping concentrations

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Fe、Co及Ni单掺3C-SiC力学性能的第一性原理计算

First-principles calculation of mechanical properties of Fe,Co and Ni doped 3C-SiC

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