Article(id=1323703416979075249, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1323703391293153667, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1093276800000, receivedDateStr=2004-08-24, revisedDate=1101398400000, revisedDateStr=2004-11-26, acceptedDate=null, acceptedDateStr=null, onlineDate=1793525087827, onlineDateStr=2026-11-01, pubDate=1133712000000, pubDateStr=2005-12-05, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793525087827, onlineIssueDateStr=2026-11-01, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793525087827, creator=13701087609, updateTime=1793525087827, updator=13701087609, issue=Issue{id=1323703391293153667, tenantId=1146029695717560320, journalId=1255847867265597444, year='2005', volume='19', issue='4', pageStart='289', pageEnd='392', issueExtLink='null', onlineDate='null', pubDate='1133712000000', pubDateStr='2005-12-05', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793525081704, creator='13701087609', updateTime=1793525081704, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext=null, issueFiles=null, downloadFileDto=null}, startPage=377, endPage=380, ext={EN=ArticleExt(id=1323703417176207538, articleId=1323703416979075249, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=First-Principle Calculation of the Static Structure and Phase Transition of Aluminium, columnId=1322942130796245184, journalTitle=Chinese Journal of High Pressure Physics, columnName=Research Note, runingTitle=null, highlight=null, articleAbstract=

In the framework of density functional theory, the static structure properties and phase transition of aluminium are calculated using the augmented plane wave plus local orbitals (APW+lo) method with generalized gradient approximation (GGA) for the exchang-correlation energy. The critical values for the phase transitions (fcc-hcp, fcc-bcc, hcp-bcc) are 220 GPa, 300 GPa and 380 GPa, respectively. Our results are in consistent with existing data obtained from different methods and also in good agreement with experiments.

, authors=Yong HOU, Dong-Wen ZHANG, Jian-Min YUAN, authorsList=Yong HOU, Dong-Wen ZHANG, Jian-Min YUAN, 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=1323703417499168947, articleId=1323703416979075249, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=第一原理对铝的静态结构和相变的计算, columnId=1322942131614134466, journalTitle=高压物理学报, columnName=研究简报, runingTitle=null, highlight=null, articleAbstract=

在密度泛函理论（DFT）和广义梯度近似（GGA）下，用缀加平面波加局域轨道（APW+lo）方法对铝的晶格常数、体弹模量以及在静态高压下的固态相变进行了计算。计算得出面心立方晶格结构（fcc）向六角密堆积结构（hcp）和体心立方结构（bcc）的相变分别发生在220 GPa和330 GPa，hcp向体心结构bcc的相变发生在380 GPa。计算结果和实验数据以及其它理论计算符合较好。

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侯永（1978—），男，硕士，主要研究方向为原子分子物理. E-mail：dayong33@yahoo.com.cn

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侯永（1978—），男，硕士，主要研究方向为原子分子物理. E-mail：dayong33@yahoo.com.cn

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