| Fe_2P弹性常数的理论计算 |
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| 引用本文： | 李建映,陈红梅,曹奇志,谢清连,黄津梨.Fe_2P弹性常数的理论计算[J].广西大学学报(自然科学版),2009,34(4). |
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| 作者姓名： | 李建映 陈红梅 曹奇志 谢清连 黄津梨 |
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| 作者单位： | 1. 广西师范学院物理与电子工程学院,广西,南宁,530023
2. 广西大学物理科学与工程技术学院,广西,南宁,530004 |
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| 基金项目： | 广西自然科学基金，广西大学有色金属及材料加工新技术教育部重点实验室开放基金 |
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| 摘 要： | 基于密度泛函理论,运用第一原理腰势平面波方法,计算了六方晶系和正交晶系Fe2P的弹性常数,对两种结构Fe2P的形成焓、电子态密度、晶格参数、体弹性模量、剪切模量和泊松比等进行了预测,除体弹性模量外,计算结果与已有的实验和其他计算结果相符.结果表明:六方晶系的Fe2P比正交晶系的Fe2P稳定,两种结构的Fe2P化合物均表现为延性,正交晶系Fe2P的延性比六方晶系的Fe2P的延性要好.
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| 关 键 词： | Fe2P化合物 第一原理 弹性常数 形成焓 |
First-principles calculation of elastic constants for Fe_2P |
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| LI Jian-ying,CHEN Hong-mei,CAO Qi-zhi,XIE Qing-lian,HUANG Jin-li.First-principles calculation of elastic constants for Fe_2P[J].Journal of Guangxi University(Natural Science Edition),2009,34(4). |
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| Authors: | LI Jian-ying CHEN Hong-mei CAO Qi-zhi XIE Qing-lian HUANG Jin-li |
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| Institution: | 1.College of Physics and Electronic Engineering;Guangxi Teachers Education University;Nanning 530023;China;2.College of Physics Science and Engineering Technology;Guangxi University;Nanning 530004;China |
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| Abstract: | The elastic constants of Fe2P with hexagonal and orthorhombic structures were calculated by using the first principle pseudo-potential plane wave method based on the density-functional theory.The formation enthalpy,electronic density of state and bulk elastic modulus,lattice parameters of hexagonal and orthorhombic Fe2P were also calculated.All of the results are in good agreement with the reported experimental data and theoretical results in the literature except the bulk elastic modulus of Fe2P.The result... |
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| Keywords: | Fe2P intermetallic compound first-principle elastic constants formation enthalpy |
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