Hostname: page-component-8448b6f56d-cfpbc Total loading time: 0 Render date: 2024-04-25T06:00:32.163Z Has data issue: false hasContentIssue false
  • English
  • Français

Surface Diffusion of Fe and Cu on Fe (001) Under Electric Field Using First-Principles Calculations

Published online by Cambridge University Press:  04 February 2019

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
Get access

Abstract

First-principles calculations were performed to determine the Fe on Fe (001) evaporation field and to characterize the surface diffusion of Fe and Cu on Fe (001) and on a step structure under an applied electric field. The evaporation field of Fe on Fe (001) was calculated by the nudged elastic band (NEB) method, using the combination of the effective screening medium and constant electrode potential methods to obtain a condition of constant electric field. The calculated evaporation field of Fe on Fe (001) was 32.4 V/nm, which agrees well with the experimental value. In the surface diffusion of Fe and Cu on Fe (001) and on a step structure, the activation barrier energies were determined by the NEB method with constant applied electric field. It was found that Cu diffuse more easily on the Fe (001) and step structure than Fe under an applied electric field. The activation barrier energy of surface diffusion in the saddle point configuration is small when the distance between Cu and Fe on the surface is larger, and the activation barrier energy becomes smaller when passing through a path far away from the surface due to the effect of the electric field.

Keywords

artifactatom probe tomographyeffective screening methodelectric fieldevaporation fieldfield evaporationfirst-principles calculationsurface diffusion
Type
Theory
Information
Microscopy and Microanalysis , Volume 25 , Special Issue 2: Atom Probe Tomography and Microscopy APT&M 2018 , April 2019 , pp. 547 - 553
Copyright
Copyright © Microscopy Society of America 2019 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Antczak, G & Ehrlich, G (2007). Jump processes in surface diffusion. Surf Sci Rep 62, 39–61.10.1016/j.surfrep.2006.12.001Google Scholar
Bonnet, N, Morishita, T, Sugino, O & Otani, M. (2012). First-principles molecular dynamics at a constant electrode potentia. Phys Rev Lett 109, 266101–266101-5.Google Scholar
Cadel, E, Vurpillot, F, Larde, R, Duguay, S & Deconihout, B. (2009). Depth resolution function of the laser assisted tomographic atom probe in the investigation of semiconductors. J Appl Phys 106, 044908–044908-6.10.1063/1.3186617Google Scholar
Feibelman, PJ. (2001). Surface-diffusion mechanism versus electric field: Pt/Pt(001). Phys Rev B64, 125403-1–125403-6.Google Scholar
Gault, B, Danoix, F, Hoummadad, K, Mangelinck., D & Leitner, H (2012 a) Impact of directional walk on atom probe microanalysis. Ultramicroscopy 113, 182–191.Google Scholar
Gault, B, Moody, MP, Cairney, JM & Ringer, SP (2012 b) Atom Probe Microscopy. New York: Springer.Google Scholar
Gault, B, Moody, MP, de Geuser, F, Haley, D, Stephenson, LT & Ringer, SP (2009). Origin of the spatial resolution in atom probe microscopy. Appl Phys Lett 95, 034103-1–034103-3.Google Scholar
Giannozzi, P, Baroni, S, Bonini, N, Calandra, M, Car, R, Cavazzoni, C, Ceresoli, D, Chiarotti, GL, Cococcioni, M, Dabo, I, Dal Corso, A, Fabris, S, Fratesi, G, de Gironcoli, S, Gebauer, R, Gerstmann, U, Gougoussis, C, Kokalj, A, Lazzeri, M, Martin-Samos, L, Marzari, N, Mauri, F, Mazzarello, R, Paolini, S, Pasquarello, A, Paulatto, L, Sbraccia, C, Scandolo, C, Sclauzero, G, Seitsonen, AP, Smogunov, A, Umari, P & Wentzcovitch, RM (2009). QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J Phys: Condens Matter 21, 395502–395502-19.Google Scholar
He, Y & Che, JG. (2009). Electric-field effects on the diffusion of Si and Ge adatoms on Si(001) studied by density functional simulations. Phys Rev B79, 225430-1–225430-5Google Scholar
Karahka, M & Kreuzer, HJ (2013). Field evaporation of oxides: a theoretical study. Ultramicroscopy 132, 54–59.10.1016/j.ultramic.2012.10.007Google Scholar
Karahka, ML & Kreuzer, HJ (2016). New physics and chemistry in high electrostatic fields. Surf Sci 643, 164–171.Google Scholar
Kobayashi, Y, Takahashi, J & Kawakami, K (2011). Anomalous distribution in atom map of solute carbon in steel. Ultramicroscopy 111, 600–603.10.1016/j.ultramic.2011.01.016Google Scholar
Kreuzer, HJ (1991). Physics and chemistry in high electric fields. (invited talk, 37th international field emission symposium, albuquerque, NM, July 30 August 3, 1990). Surface Sci 246, 336–347.Google Scholar
Kreuzer, HJ & Nath, K (1987). Field evaporation. Surf Sci 183, 591–608.Google Scholar
Kreuzer, HJ, Wang, LC & Lang, ND. (1992). Self-consistent calculation of atomic adsorption on metals in high electric fields. Phys Rev B 45, 12050–12055.10.1103/PhysRevB.45.12050Google Scholar
Larson, DJ, Prosa, TJ, Ulfig, RM, Geiser, BP & Kelly, TF (2013). Local Electrode Atom Probe Tomography. Springer, New York.Google Scholar
Miller, MK & Forbes, RG (2014). Atom-Probe Tomography: The Local Electrode Atom Probe. New York: Springer.10.1007/978-1-4899-7430-3Google Scholar
Miller, MK & Smith, GDW. (1989). Atom Probe microanalysis: Principles and application to materials problems, Published by Materials Research Society.Google Scholar
Monkhorst, HJ & Pack, JD (1976). Special points for Brillouin-zone integrations. Phys Rev B 13, 5192.Google Scholar
Mulholland, MD & Seidman, DN (2011). Voltage-pulsed and Laser-pulsed atom probe tomography of a multiphase high-strength low-carbon steel. Microsc Microanal 17, 950–962.10.1017/S1431927611011895Google 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.Google Scholar
Ono, T & Hirose, K (2004). First-principles study on field evaporation for silicon atom on Si(001) surface. J Appl Phys 95, 1568–1571.10.1063/1.1636258Google 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.Google Scholar
Otani, M & Sugino, O. (2006). First-principles calculations of charged surfaces and interfaces: a plane-wave nonrepeated slab approach. Phys Rev B 73, 115407–115407-11.Google Scholar
Peralta, J, Broderick, SR & Rajan, K (2013). Mapping energetics of atom probe evaporation events through first principles calculations. Ultramicroscopy 132, 143–151.10.1016/j.ultramic.2013.02.007Google Scholar
Perdew, P, Burke, K & Ernzerhof, M (1996). Generalized gradient approximation made simple. Phys Rev Lett 77, 3865–3868.10.1103/PhysRevLett.77.3865Google Scholar
Pseudopotentials (2006). We used the pseudopotentials Fe.pbe-nd-rrkjus.UPF and Cu.pbe-d-rrkjus. UPF from http://www.quantum-espresso.org.Google Scholar
Sanchez, CG, Lozovoi, AY & Alavi, A (2004). Field-evaporation from first-principles. Mol Phys 102, 1045–1055.Google Scholar
Sengupta, D (2006). Effect of external field on bond energy and activation barrier for surface diffusion. J Cryst Growth 286, 91–95.10.1016/j.jcrysgro.2005.10.010Google Scholar
Silaeva, EP, Karahka, M & Kreuzer, HJ (2013). Atom probe tomography and field evaporation of insulators and semiconductors: Theoretical issues. Curr Opin Solid State Mater Sci 17, 211–216.10.1016/j.cossms.2013.08.001Google Scholar
Suchorski, Yu, Ernst, N, Schmidt, WA, Medvedev, VK, Kreuzer, HJ, & Wang, RLC (1996). Field desorption and field evaporation of metals. Progr Surf Sci 53, 135–153.Google Scholar
Suchorski, Yu, 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, 259–262.10.1016/0042-207X(94)90184-8Google Scholar
Suchorski, Yu, Schmidt, WA, Ernst, N, Block, JH & Kreuzer, HJ. (1995). Electrostatic fields above individual surface atoms. Prog Surf Sci 48, 121–134.10.1016/0079-6816(95)93420-CGoogle Scholar
Tomanek, D, Kreuzer, HJ & Block, JH. (1985). Tight-binding approach to field desorption: N2 on Fe(111). Surf Sci 157, L315-L322.10.1016/0039-6028(85)90623-5Google Scholar
Tsong, TT (2001). Mechanisms of surface diffusion. Prog Surf Sci 67, 235–248.10.1016/S0079-6816(01)00026-0Google Scholar
Tsong, TT & Kellogg, G (1975). Direct observation of the directional walk of single adatoms and the adatom polarizability. Phys Rev B 12, 1343–1353.Google Scholar
Tsukada, M, Tamura, H, McKenna, KP, Shluger, AL, Chen, YM, Ohkubo, T & Hono, K (2011). Mechanism of laser assisted field evaporation from insulating oxides. Ultramicroscopy 111, 567.Google Scholar
Vurpillot, F, Bostel, A & Blavette, D. (2000 a) Trajectory overlaps and local magnification in three-dimensional atom probe. Appl Phys Lett 76, 3127–3129.10.1063/1.126545Google Scholar
Vurpillot, F, Bostel, A, Cadel, E & Blavette, D (2000 b) The spatial resolution of 3D atom probe in the investigation of single-phase materials. Ultramicroscopy 84, 213–224.10.1016/S0304-3991(00)00035-8Google Scholar
Vurpillot, F, De Geuser, F, Da Costa, G & Blavete, D (2004). Application of Fourier transform and autocorrelation to cluster identification in the three-dimensional atom probe. J Microsc 216, 234–240.10.1111/j.0022-2720.2004.01413.xGoogle Scholar
Wang, LC & Kreuzer, HJ. (1990). Kinetic theory of field evaporation of metals. Surface Sci 237, 337–346.Google Scholar