%0 Journal Article
%T ʯīǶ﮵Ľṹת±äºÍµ¯ÐÔÐÔÖʼÆËãÑо¿<br>Calculation of structural transformations and elastic properties of graphite in the insertion process of lithium
%A Éò¶¡
%A ËïÎÅ
%A Àî˼ÄÏ
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%A ÑîÉܱó
%A ÌÆÊ÷ΰ
%J Ô­×ÓÓë·Ö×ÓÎïÀíѧ±¨
%D 2017
%X ²ÉÓûùÓÚÃܶȷºº¯ÀíÂ۵ĵÚÒ»ÐÔÔ­ÀíƽÃ沨ØÍÊÆ·½·¨£¬¼ÆËãÁËï®Àë×Óµç³Øʯī¸º¼«ÔÚǶLi¹ý³ÌÖÐÐγÉʯīǶ²ã»¯ºÏÎïLixC6(0¡Üx¡Ü1)µÄÐγÉÄÜ¡¢Ç¶ï®Æ½Ì¨¡¢¾§Ìå½á¹¹¡¢µç×ӽṹºÍµ¯ÐÔÐÔÖʵı仯¹æÂÉ¡£½á¹û±íÃ÷£¬Ëæ×ÅǶLiÁ¿xÔö¼Ó£¬LixC6µÄÌåϵ×ÜÁ¿ÄÜÖð½¥½µµÍ£¬ÐγÉÄÜÖð½¥Ôö´ó£¬Ç¶Li·´Ó¦Öð½¥±äµÃÀ§ÄÑ£»¼ÆËãµÃµ½Ê¯Ä«µÄǶLiµçλÖð½¥½µµÍ£¬ÕâÓëʵÑé²âµÃµÄ³ä·ÅµçÇúÏß¾ßÓÐÁ¼ºÃµÄÒ»ÖÂÐÔ¡£Ê¯Ä«Ç¶Liµ¼ÖÂ̼²ã·¢Éú»¬ÒÆ£¬¾§°ûÌå»ýÖð½¥Ôö´ó£¬µ±xΪ1ʱ¾§°ûÌå»ýÔö´óÔ¼12.75%¡£Ëæ×ÅxÔö¼Ó£¬LixCµÄ·ÑÃ×ÄÜ̬Ãܶȼ¸ºõ³ÊÏÖÔö´óÇ÷ÊÆ£¬ÓÐÀûÓÚÔöÇ¿µç×Óµ¼µçÐÔ¡£Ëæ×ÅxÔö¼Ó£¬Æ½ÐÐÓÚ̼ƽÃæµÄÑîÊÏÄ£Á¿EaºÍEb¶¼³ÊÏÖС·ùϽµÇ÷ÊÆ£¬¶ø´¹Ö±ÓÚ̼ƽÃæµÄÑîÊÏÄ£Á¿Ec³ÊÏÖ´ó·ù¶ÈÔö¼ÓÇ÷ÊÆ£¬µ¼ÖÂʯī¸ÕÐÔÖð½¥Ôö´ó£¬½á¹¹Îȶ¨ÐÔ±ä²î¡£<br>The formation energies, average intercalation voltages, crystal structures, electronic structures and elastic properties of graphite intercalate compounds LixC6 (0¡Üx¡Ü1) formed in the process of lithium insert into graphite for lithium ion battery anode were investigated by means of the first-principles plane-wave pseudopotentials method based on the density functional theory(DFT). The results show that the total energies of LixC6 decrease gradually and the formation energies of LixC6 increase gradually with increasing Li concentration, indicating the reaction of lithium insert into graphite become more difficulty. The average lithium intercalation voltages of LixC6 decrease gradually, which are well consistent with the charge/discharge curves of graphite obtained from experiment. The carbon layers of graphite slip in the process of lithium insert into graphite and the cell volumes of LixC6 expand, the maximum of expansion rate could reach 12.75% as x is 1. The density of states of LixC at the Fermi level increase with increasing Li concentration, indicating the improvement of electrical conductivity. The Young's modulus Ea and Eb which are parallel to carbon surface drop slightly and Ec which are perpendicular to carbon surface increase obviously, which results the rigidity of graphite increase and structure stability become worse.
%K ï®Àë×Óµç³Ø ʯī ½á¹¹×ª±ä µ¯ÐÔÐÔÖÊ µÚÒ»ÐÔÔ­Àí&lt
%K br&gt
%K lithium-ion battery
%K graphite
%K structural transformation
%K elastic property
%K first-principle
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=16175&flag=1