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单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

ISSN号：1000-3290
期刊名称：《物理学报》
时间：0
分类：O561.1[理学—原子与分子物理;理学—物理]
作者机构：[1]中国工程物理研究院流体物理研究所冲击波物理与爆轰物理国防科技重点实验室,绵阳621900, [2]四川大学物理科学与技术学院,成都610064, [3]中国人民武装警察部队成都指挥学院,成都610213, [4]北京师范大学物理系,北京100875
相关基金：冲击波物理与爆轰物理国防科技重点实验室基金（批准号：9140C67010106ZS75）; 中国工程物理研究院科学技术基金重点项目（批准号：2007A01004）; 国家自然科学基金（批准号：10576004 10776022）资助的课题

作者：卢志鹏[1,2,3], 祝文军[1,2], 卢铁城[2], 刘绍军[4], 崔新林[1], 陈向荣[2]

关键词：相变, 单轴应变, 第一性原理, 铁, phase transition, uniaxial strain, first-principles, iron

中文摘要：

采用基于密度泛函理论的平面波赝势方法,研究了沿[001]方向单轴应变条件下Fe从体心立方结构（bcc,α相）到六角密排结构（hcp,ε相）相变的临界压力、相变路径、相变势垒以及相变过程中原子磁性的变化.结果发现：单轴应变条件下Fe从α到ε结构的相变路径与以前理论计算模拟给出的静水压力条件下的相变路径明显不同;原子磁矩沿着相变路径突然降低,同时伴随着能量和体积的突然变化,是典型的一阶磁性相转变,表明原子磁性的丧失导致了bcc结构不稳定而向hcp结构转变.对单轴应变下吉布斯自由能的计算表明,相变势垒随着单轴应变的增加（压力的增加）而降低.同时还就单轴应变条件对相变影响的物理机制进行了讨论.

英文摘要：

We performed first-principles calculations for the pressure-induced martensitic phase transition from the ground state ferromagnetic body-center cubic （bcc） phase to a nonmagnetic hexagonal close-packed （hcp） phase of Fe under uniaxial strain along the [001]direction of bcc phase based on density-functional theory,employing the pseudopotentional and plane-wave method. The calculated results show that the transition path under unixial strain is significantly different from that under hydrostatic pressure. A sudden drop of the magnetic moment is observed at a critical point on the transition path,which results in a discontinuous derivative in the total energy and volume curve. This is a feature of a magnetic first-order phase transition,which indicates that magnetism is the primary stabilizing mechanism of the bcc structure. The enthalpy barrier for bcc-to-hcp transformation decreases as the uniaxial strain （ the pressure） increases. The physical origin of the influence of uniaxial strain on the phase transition is discussed.

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期刊信息

《物理学报》
北大核心期刊（2011版）

主管单位:中国科学院
主办单位:中国物理学会中国科学院物理研究所
主编：欧阳钟灿
地址：北京603信箱(中国科学院物理研究所)
邮编：100190
邮箱：apsoffice@iphy.ac.cn
电话：010-82649026

国际标准刊号：ISSN：1000-3290
国内统一刊号：ISSN：11-1958/O4
邮发代号:2-425

获奖情况:
1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位

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被引量:49876