Ti掺杂对La(Fe, Si)_(13)系合金性能的影响:第一性原理计算  

Effect of Ti Doping on Properties of La(Fe, Si)_(13)-based Alloy: First Principles Calculations

作　　者：宋博宇 韩永全[1,3] 程娟[4] 刘翠兰 黄焦宏[4] SONG Bo-yu;HAN Yong-quan;CHENG Juan;LIU Cui-lan;HUANG Jao-hong(School of Materials Science and Engineering,Inner Mongolia University of Technology,Hohhot 010000,China;Baotou Vocational and Technical College,Baotou 014030,China;Engineering Research Center of Development and Processing Protection of Advanced Light Metals,Ministry of Education,Hohhot 010051,China;National Key Laboratory of Baiyunobo Rare Earth Resource Researches and Comprehensive Utilization,Baotou Research Institute of Rare Earths,Baotou 014030,China)

机构地区：[1]内蒙古工业大学材料科学与工程学院,内蒙古呼和浩特010000 [2]包头职业技术学院,内蒙古包头014030 [3]中国教育部先进轻金属开发与加工保护工程技术研究中心,内蒙古呼和浩特010000 [4]包头稀土研究院白云鄂博稀土资源研究与综合利用全国重点实验室,内蒙古包头014030

出　　处：《稀土》2023年第6期1-9,I0003,共10页Chinese Rare Earths

基　　金：国家自然科学基金项目(52066001);内蒙古自治区科技计划项目(2020GG0313);内蒙古自然科学基金项目(2021MS05016);内蒙古自治区高等学校碳达峰碳中和研究专项(STZX202312);内蒙古自治区高等学校科研项目(NJZY23024);北方稀土项目(BFXT-2021-D-0013)。

摘　　要：采取基于密度泛函理论的第一性原理计算方式,研究了掺杂Ti对LaFe_(11.5-x)Si_(1.5)Ti_(x)(x=0~0.3)合金性能的影响。首先计算掺杂Ti后合金的结合能,并选择稳定性好的LaFe_(11.5-x)Si_(1.5)Ti_(x)(x=0~0.3)合金进一步研究,结果表明,随着Ti元素掺杂浓度的增加,合金的晶格常数和晶胞体积逐渐降低,总的J_(Fe-Fe)降低,居里温度降低,磁矩增加,这与已有的实验结果一致。此外,分析掺入Ti后合金的力学性能发现,当掺杂浓度为0.2时,泊松比为0.358,B/G的值为3.190,适量的Ti元素掺入有利于改善合金的脆性。The effect of Ti doping on the properties of LaFe_(11.5-x)Si_(1.5)Ti_(x)(x=0~0.3) system alloys was investigated by first-principles calculations based on density generalized theory. Firstly, the binding energy of Ti-doped alloys was calculated, and based on the results, LaFe_(11.5-x)Si_(1.5)Ti_(x)(x=0~0.3) alloys with stability were selected for further study. The results showed that the lattice constant and cell volume of the alloy decreased gradually with the increase of Ti doping concentration, the total J_(Fe-Fe) decreased, the Curie temperature decreased and the magnetic moment increased, which is consistent with the existing experimental results. In addition, the analysis of the mechanical properties of the alloy after Ti doping showed that the Poisson′s ratio was 0.358 and the B/G value was 3.190 when the doping concentration was 0.2, which indicated that the appropriate amount of Ti doping was beneficial to improve the brittleness of the alloy.

关 键 词：第一性原理 La(Fe Si)_(13)系合金 Ti掺杂 合金性能 

分 类 号：TB64[一般工业技术—制冷工程]