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[ Last edited by freshgirl on 2009-6-25 at 19:28 ]
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thank you

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3Â¥2008-09-21 15:19:35
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Cohesive Enery= Total energy - isolated atom energy
For example, if you want to get the cohesive energy of Al. You can first calcuated the bulk energy for Al, then you calculate the isolated Al atom (put it in a big box, such as 10*10*10 bulk). Then you get the cohesive energy from the difference.ÐγÉÄÜ´óÖ¾ÍÊÇÏȼÆËã¾§Ìå×ܵÄÄÜÁ¿ÔÙ¼õÈ¥¾§ÌåÀï°üº¬µÄ¸÷¸öÔ­×Óµ¥¶ÀµÄÄÜÁ¿¡£×îºÃÕÒÎÄÏ×À´²Î¿¼Ñ§Ï°
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2Â¥2008-09-20 16:57:41
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4Â¥2008-09-22 23:57:33
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Originally posted by aylayl08 at 2008-9-20 16:57:
Cohesive Enery= Total energy - isolated atom energy
For example, if you want to get the cohesive energy of Al. You can first calcuated the bulk energy for Al, then you calculate the isolated Al at ...

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good luck!
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