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Free software for general prediction of surface and interface segregation: SurfSeg - updated

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DOI:

https://doi.org/10.51094/jxiv.297

キーワード:

segregation、 diffusion、 mixing enthalpy、 surface energy、 bulk modulus

抄録

The updated functions of a free software for general prediction of surface and interface segregation, SurfSeg, is reported. So far, only surface segregation of underlayer element on the top film surface was implemented in SurfSeg. With the current update, Surface segregation (bulk), Interface segregation (film), and Interface segregation (bulk) have become available. The mathematical formula for each type of prediction have been provided in the article. Dump screens of the software for operating the predictions, input of an element for prediction and the display of the predicted results are given.

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The author declares no potential conflict of interests.

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投稿日時: 2023-02-23 23:45:28 UTC

公開日時: 2023-02-27 02:11:48 UTC
研究分野
ナノ・材料科学