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关于铁的势函数的研究
  • ISSN号：1000-0364
  • 期刊名称：原子与分子物理学报
  • 时间：0
  • 页码：336-340
  • 语言：中文
  • 分类：O521.23[理学—高压高温物理;理学—物理]
  • 作者机构：[1]中国矿业大学（北京）力学与建筑工程学院,北京100083, [2]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重点实验室,绵阳621900
  • 相关基金：冲击波物理与爆轰物理重点实验室基金项目（9140C6701010701）;中国工程物理研究院科学技术基金（2007A01004）;国家自然科学基金（10776022）
  • 相关项目：500万大气压范围内金属铁熔化熵的从头计算
作者： 崔新林, 贺红亮, 祝文军, 李英俊|
关键词： 分子动力学, 势函数, 铁, molecular dynamics, potential function, iron
中文摘要：

本文介绍了由Voter-Chen提出的嵌入式原子势模型（EAM），运用该原子势计算了单晶铁的弹性常数和在高压下的固固相变。模拟结果显示此EAM势描述铁的弹性常数与实验值有一定的偏离，但是却比较好的反映了铁在高压下的相变。此EAM势模型可以用来进一步研究铁在极端条件下的相变过程等，对相变的微观机制进行更细致深入的研究。

英文摘要：

The embedded atom method （EAM） potential proposed by Voter-Chen is studied. The elastic properties and the phase transformation of single crystal iron have been investigated by molecular dynamics simulation. The results show that there is a slight difference about the elastic constant between the computed result and the experiment. But the phase transformation under high pressure is well described. The EAM potential can be used to farther study the course of the phase transformation under high pressure, and the microcosmic mechanism.

同期刊论文项目
500万大气压范围内金属铁熔化熵的从头计算
期刊论文 60
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期刊信息
  • 《原子与分子物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 原子与分子物理专业委员会 四川省物理学会 四川大学
  • 主编：芶清泉
  • 地址：成都市一环路南一段24号
  • 邮编：610065
  • 邮箱：yzyf@chinajournal.net.cn
  • 电话：028-85405516
  • 国际标准刊号：ISSN：1000-0364
  • 国内统一刊号：ISSN：51-1199/O4
  • 邮发代号:62-54
  • 获奖情况:
  • 四川省高等学校优秀期刊,四川省科技期刊优秀期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,日本日本科学技术振兴机构数据库,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4084