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Based on the embbeded atom method (EAM) proposed by Foiles, Baskes and Daw, we have established the EAM potential of copper by using Vinet-Rose universal equation of state. Phonon spectrum and elastic constant of copper at high pressure are calculated by first principle perturbation theory and embedded atom methods. Through proper adjustment of the parameters in EAM potential, we get almostly the same results from the two methods. Furthermore, the spectrum of phonons and the specific heat of lattice are all coincide with the experimental values.

, authors=Gui-Cun MA, Wei-Feng LIU, authorsList=Gui-Cun MA, Wei-Feng LIU, authorCompany=null, correspAuthors=null, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1322941964315919179, articleId=1322941962147464008, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=高压下铜的声子谱和弹性系数, columnId=null, journalTitle=高压物理学报, columnName=, runingTitle=null, highlight=null, articleAbstract=

以Foiles、Baskes和Daw提出的嵌入原子势(EAM)为基础,并结合Vinet-Rose形式的普适物态方程,建立了金属铜原子间的EAM势。在此基础上,用EAM势和第一原理微扰理论方法计算了高压下铜的声子谱和弹性系数。通过适当地调整嵌入原子势参数,这两种方法几乎能够给出完全一致的结果。而且,晶格振动声子谱和比热的理论值与实验值也符合得非常好。

, authors=马桂存, 刘伟峰, authorsList=马桂存, 刘伟峰, authorCompany=null, correspAuthors=null, authorNote=

马桂存(1963—),男,博士,研究员,主要从事高压物态方程研究. E-mail:

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马桂存(1963—),男,博士,研究员,主要从事高压物态方程研究. E-mail:

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马桂存(1963—),男,博士,研究员,主要从事高压物态方程研究. E-mail:

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高压下铜的声子谱和弹性系数
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马桂存 , 刘伟峰
高压物理学报 | 2008,22(4): 337-342
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高压物理学报 | 2008 , 22 (4) : 337 -342
高压下铜的声子谱和弹性系数
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马桂存 , 刘伟峰
作者信息
  • 北京应用物理与计算数学研究所,北京 100088
作者简介:

马桂存(1963—),男,博士,研究员,主要从事高压物态方程研究. E-mail:

Phonon Spectrum and Elastic Constants of Copper at High Pressure
Gui-Cun MA , Wei-Feng LIU
Affiliations
  • Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
出版时间: 2008-12-05
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以Foiles、Baskes和Daw提出的嵌入原子势(EAM)为基础,并结合Vinet-Rose形式的普适物态方程,建立了金属铜原子间的EAM势。在此基础上,用EAM势和第一原理微扰理论方法计算了高压下铜的声子谱和弹性系数。通过适当地调整嵌入原子势参数,这两种方法几乎能够给出完全一致的结果。而且,晶格振动声子谱和比热的理论值与实验值也符合得非常好。

密度泛函微扰论  /  铜高压声子谱  /  嵌入原子势(EAM)

Based on the embbeded atom method (EAM) proposed by Foiles, Baskes and Daw, we have established the EAM potential of copper by using Vinet-Rose universal equation of state. Phonon spectrum and elastic constant of copper at high pressure are calculated by first principle perturbation theory and embedded atom methods. Through proper adjustment of the parameters in EAM potential, we get almostly the same results from the two methods. Furthermore, the spectrum of phonons and the specific heat of lattice are all coincide with the experimental values.

perturbation theory of DFT  /  phonon spectrum of copper  /  EAM potential
马桂存, 刘伟峰. 高压下铜的声子谱和弹性系数. 高压物理学报, 2008 , 22 (4) : 337 -342 .
Gui-Cun MA, Wei-Feng LIU. Phonon Spectrum and Elastic Constants of Copper at High Pressure[J]. Chinese Journal of High Pressure Physics, 2008 , 22 (4) : 337 -342 .

参考文献 引证文献
排序方式:
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2008年第22卷第4期
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  • 接收时间:2008-01-09
  • 首发时间:2026-10-30
  • 出版时间:2008-12-05
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  • 收稿日期:2008-01-09
  • 修回日期:2008-09-23
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    北京应用物理与计算数学研究所,北京 100088
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2种不同金属材料的力学参数
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Number of
species
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鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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