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蜉蝣生物

金虫 (小有名气)

[求助] buckingham势能问题 已有1人参与

我最近看到了一个文章作者使用的TB势计算了Ag-Au的相关性质,我想把TB势的参数转换为buckingham势的3个参数能转换么,如果不能拿这三个参数我看到文献说能用弹性模量,弹性常数,结构参数拟合得到,具体方法是什么能不能指点一下,有相关文献也行
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brucefan

专家顾问 (著名写手)

【答案】应助回帖

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感谢参与,应助指数 +1
蜉蝣生物: 金币+30, ★★★很有帮助 2017-12-06 15:05:22
Perhaps not. TB potential is many-body, while Buckingham is two-body. I don't expect that Ag-Au system can be properly described by pure two-body potentials.
2楼2017-12-06 05:54:24
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