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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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References

Antczak, G & Ehrlich, G (2007). Jump processes in surface diffusion. Surf Sci Rep 62, 39–61.CrossRefGoogle Scholar
Ashton, M, Mishra, A, Neugebauer, J & Freysoldt, C (2020). Ab initio description of bond breaking in large electric fields. Phys Rev Lett 124, 176801-1–176801-6.CrossRefGoogle ScholarPubMed
Gault, B, Danoix, F, Hoummadad, K, Mangelinck, D & Leitner, H (2012 b). Impact of directional walk on atom probe microanalysis. Ultramicroscopy 113, 182–191.CrossRefGoogle Scholar
Gault, B, Moody, MP, Cairney, JM & Ringer, SP (2012 a). Atom Probe Microscopy. New York: Springer.CrossRefGoogle Scholar
Karahka, M & Kreuzer, HJ (2013). Field evaporation of oxides: A theoretical study. Ultramicroscopy 132, 54–59.CrossRefGoogle ScholarPubMed
Karahka, ML & Kreuzer, HJ (2016). New physics and chemistry in high electrostatic fields. Surf Sci 643, 164–171.CrossRefGoogle Scholar
Kreuzer, HJ (1991). Physics and chemistry in high electric fields. Surf Sci 246, 336–347.CrossRefGoogle Scholar
Kreuzer, HJ & Nath, K (1987). Field evaporation. Surf Sci 183, 591–608.CrossRefGoogle Scholar
Kreuzer, HJ, Wang, LC & Lang, ND (1992). Self-consistent calculation of atomic adsorption on metals in high electric fields. Phys Rev B 45, 12050–12055.CrossRefGoogle ScholarPubMed
Larson, DJ, Prosa, TJ, Ulfig, RM, Geiser, BP & Kelly, TF (2013). Local Electrode Atom Probe Tomography. New York: Springer.CrossRefGoogle Scholar
Miller, MK & Forbes, RG (2014). Atom-Probe Tomography: The Local Electrode Atom Probe. New York: Springer.CrossRefGoogle Scholar
Monkhorst, HJ & Pack, JD (1976). Special points for Brillouin-zone integrations. Phys Rev B 13, 5188–5192.CrossRefGoogle Scholar
Oberdorfer, C & Schmitz, G (2011). On the field evaporation behavior of dielectric materials in three-dimensional atom probe: A numeric simulation. Microsc Microanal 17, 15–25.CrossRefGoogle ScholarPubMed
Ohnuma, T (2019). Surface diffusion of Fe and Cu on Fe (001) under electric field using first-principles calculations. Microsc Microanal 25, 547–553.CrossRefGoogle Scholar
Ono, T & Hirose, K (2004). First-principles study on field evaporation for silicon atom on Si(001) surface. J Appl Phys 95, 1568–1571.CrossRefGoogle Scholar
Ono, T, Sasaki, T, Otsuka, J & Hirose, K (2005). First-principles study on field evaporation of surface atoms from W(0 1 1) and Mo(0 1 1) surfaces. Surf Sci 577, 42–46.CrossRefGoogle Scholar
Otani, M & Sugino, O (2006). First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach. Phys Rev B 73, 115407-1–115407-11.CrossRefGoogle Scholar
Ozaki, T (2003). Variationally optimized atomic orbitals for large-scale electronic structures. Phys Rev B 67, 155108-1–155108-5.CrossRefGoogle Scholar
Ozaki, T & Kino, H (2004). Numerical atomic basis orbitals from H to Kr. Phys Rev B 69, 195113-1–195113-19.CrossRefGoogle Scholar
Ozaki, T & Kino, H (2005). Efficient projector expansion for the ab initio LCAO method. Phys Rev B 72, 045121-1–045121-8.CrossRefGoogle Scholar
Peralta, J, Broderick, SR & Rajan, K (2013). Mapping energetics of atom probe evaporation events through first principles calculations. Ultramicroscopy 132, 143–151.CrossRefGoogle ScholarPubMed
Perdew, P, Burke, K & Ernzerhof, M (1996). Generalized gradient approximation made simple. Phys Rev Lett 77, 3865–3868.CrossRefGoogle ScholarPubMed
Sanchez, CG, Lozovoi, AY & Alavi, A (2004). Field-evaporation from first-principles. Mol Phys 102, 1045–1055.CrossRefGoogle Scholar
Suchorski, Y, Ernst, N, Schmidt, WA, Medvedev, VK, Kreuzer, HJ & Wang, RLC (1996). Field desorption and field evaporation of metals. Prog Surf Sci 53, 135–153.CrossRefGoogle Scholar
Suchorski, Y, Schmidt, WA, Block, JH & Kreuzer, HJ (1994). Comparative studies on field ionization at surface sites of Rh, Ag, and Au: Differences in local electric field enhancement. Vacuum 45, 259–262.CrossRefGoogle Scholar
Suchorski, Y, Schmidt, WA, Ernst, N, Block, JH & Kreuzer, HJ (1995). Electrostatic fields above individual surface atoms. Prog Surf Sci 48, 121–134.CrossRefGoogle Scholar
Tomanek, D, Kreuzer, HJ & Block, JH (1985). Tight-binding approach to field desorption: N2 on Fe(111). Surf Sci 157, L315–L322.CrossRefGoogle Scholar
Torres, KL, Geiser, B, Moody, MP, Ringer, SP & Thompson, GB (2011). Field evaporation behavior in [0 0 1] FePt thin films. Ultramicroscopy 111, 512–517.CrossRefGoogle ScholarPubMed
Tsukada, M, Tamura, H., McKenna, K.P, Shluger, A.L, Chen, Y.M, Ohkubo, T. & Hono, K (2011). Mechanism of laser assisted field evaporation from insulating oxides. Ultramicroscopy 111(6), 567–570. http://dx.doi.org/10.1016/j.ultramic.2010.11.011.CrossRefGoogle ScholarPubMed
Vurpillot, F, Bostel, A. & Blavette, D (2000). Trajectory overlaps and local magnification in three-dimensional atom probe. Applied Physics Letters 76(21), 3127–3129. http://dx.doi.org/10.1063/1.126545.CrossRefGoogle Scholar
Wada, M (1984). On the thermally activated field evaporation of surface atoms. Surf Sci 145, 451–465.CrossRefGoogle Scholar
Wang, LC & Kreuzer, HJ (1990). Kinetic theory of field evaporation of metals. Surf Sci 237, 337–346.CrossRefGoogle Scholar
Waugh, AR, Boyes, ED & Southon, MJ (1976). Investigations of field evaporation with a field-desorption microscope. Surf Sci 61, 109–142.CrossRefGoogle Scholar
Yamaguchi, Y, Takahashi, J & Kawakami, K (2009). The study of quantitativeness in atom probe analysis of alloying elements in steel. Ultramicroscopy 109, 541–544.CrossRefGoogle Scholar