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元素Si和C对AlCo_2Ti晶体结构的理论研究 被引量：2

The Investigations of the Si and C Atoms on the AlCo_2Ti Electronic Structure
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摘要 用广义梯度近似密度泛函和全势能线性缀加平面波方法研究了元素Si和C对AlCo2Ti晶体构的电子结构影响.,我们分别对杂质元素Si和C替代晶体AlCo2Ti中的Ti(1/2,1/2,1/2)位进行了对比研究.同时,对杂质元素Si和C对晶体AlCo2Ti的晶格常数、体弹模量和原子之间的化学键产生的作用进行了探讨. The electronic structures of the ternary （Hume-Rothery） L21-phase compound AlCo2Ti are calculated by first-principles using full potential linearized augmented plane wave （FLAPW） method with the generalized gradient approximation （GGA）. The doping of Si and C substituting Ti atom are studied in order to give an insight in the understanding of hardening with the presence of small radius atoms. The effects of these defects on lattice parameters, bulk modulus, chemical bindings, and density of states （DOS） are studied.
作者 付宏志 滕敏
机构地区 洛阳师范学院物理与电子信息学院 河南司法警官职业学院
出处 《安徽师范大学学报（自然科学版）》 CAS 北大核心 2009年第3期225-229,共5页 Journal of Anhui Normal University(Natural Science)
基金 国家自然科学基金(40804034) 河南省教育厅自然科学研究项目(2007140011 2009B590001)
关键词 广义梯度近似密度泛函和全势能线性缀加平面波方法 态密度 费米能级 Hume—Rothery晶体 体弹模量 FLAPW and GGA DOS Fermi level Hume-Rothery alloys bulk modulus
分类号 O731 [理学—晶体学]
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参考文献15

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同被引文献47

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安徽师范大学学报（自然科学版）
2009年 第3期

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