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First-Principles Calculation of the Evaporation Field and Roll-up Effect of M (M = Fe, Cu, Si, and Mn) on the Fe (001) and Fe Step Structure

Published online by Cambridge University Press:  11 March 2021

Toshiharu Ohnuma Open the ORCID record for Toshiharu Ohnuma [Opens in a new window]
Toshiharu Ohnuma*
Affiliation:
Materials Science Research Laboratory, Central Research Institute of Electric Power Industry (CRIEPI), 2-6-1 Nagasaka, Yokosuka-shi, Kanagawa-ken 240-0196, Japan
*
*Author for correspondence: Toshiharu Ohnuma, E-mail: ohnuma@criepi.denken.or.jp
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Abstract

First-principles calculations were performed on the evaporation field of Fe, Cu, Mn, and Si in Fe (001) and on the evaporation field and roll-up effect of Fe, Cu, and Mn in the Fe (001) step structure. The larger the evaporation barrier energy tendency, at an electric field of 0 V/nm (absorption energy), the larger was the evaporation field. Electric field evaporation calculation results indicate that the order in which the electric field is easily evaporated is Mn > Cu > Fe > Si. The tendency that Mn and Cu evaporate more easily than does Fe and that the evaporation of Si is less probable is consistent with the experiment of a dilute element in steel. In the Fe (001) step structure, when the electric field is low, the roll-up effect where the evaporated atoms move on the step is large, and when the electric field is large, the roll-up effect is small. The roll-up effect of Cu was almost the same as that of Fe, and the roll-up effect of Mn was small because the chemical bond between Mn and Fe was weak.

Keywords

atom probe tomographyeffective screening medium methodevaporation fieldfield evaporationfirst-principles calculationroll-up effect
Type
Development and Computation
Information
Microscopy and Microanalysis , Volume 28 , Issue 4 , August 2022 , pp. 1181 - 1187
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Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of the Microscopy Society of America

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