A Study of the Structural and Energy Properties
of (210) and (130) Boundaries in Iron and an Fe–Cr Alloy

R. M. Meftakhutdinov; Мефтахутдинов Р. М.; M. Yu. Tikhonchev; Тихончев М. Ю.; D. A. Evseev; Евсеев Д. А.

doi:10.31857/S0015323023600144

A Study of the Structural and Energy Properties of (210) and (130) Boundaries in Iron and an Fe–Cr Alloy

作者: Meftakhutdinov R.¹, Tikhonchev M.¹, Evseev D.¹
隶属关系:
1. Ulyanovsk State University
期: 卷 124, 编号 5 (2023)
页面: 384-391
栏目: СТРУКТУРА, ФАЗОВЫЕ ПРЕВРАЩЕНИЯ И ДИФФУЗИЯ
URL: https://journals.rcsi.science/0015-3230/article/view/139442
DOI: https://doi.org/10.31857/S0015323023600144
EDN: https://elibrary.ru/OKYFOV
ID: 139442

如何引用文章

全文:

开放存取

##reader.subscriptionAccessGranted##
受限制的访问

订阅存取

详细
作者简介
参考
补充文件
统计

详细

The structure and energy properties of symmetric tilt boundaries Σ5 (130)[001] and Σ5 (210)[001] in iron and low-concentration Fe–Cr alloys are investigated from first principles and by the molecular statistics method. It is shown that the boundary strongly changes the interplane distances. The sequence of multilayer
relaxation comprises damped oscillations, gradually decreasing into the grains. The energy for the replacement of iron with chromium atoms near the boundaries is lower than in pure iron. Our calculations indicate the tendency to accumulate Cr atoms and vacancies near the grain boundaries.

关键词

grain boundary, segregation, point defects, first principle calculations, molecular statics

参考

Krasko G.L., Olson G.B. Effect of boron, carbon, phosphorus and sulphur on intergranular cohesion in iron // Solid State Comm. 1990. V. 76. P. 247–251.
Zhang Y., Feng W.-Q., Liu Y.-L., Lu G.-H., Wang T. First-principles study of helium effect in a ferromagnetic iron grain boundary: Energetics, site preference and segregation // Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2009. V. 267(18). P. 3200−3203.
He B., Xiao W., Hao W., Tian Z. First-principles investigation into the effect of Cr on the segregation of multi-h at the Fe Σ3 (111) grain boundary // J. Nucl. Mater. 2013. V. 441. P. 301−305.
Čak M., Šob M., Hafner J. First-principles study of magnetism at grain boundaries in iron and nickel // Phys. Rev. B. 2008. V. 78(5).
Xu Z., Tanaka S., Kohyama M. Grain-boundary segregation of 3d-transition metal solutes in bcc fe: ab initio local-energy and d-electron behavior analysis // J. Phys.: Condensed Matter. 2019. V. 31. P. 115001.
Mai H.L., Cui X.-Y., Scheiber D., Romaner L., Ringer S. The segregation of transition metals to iron grain boundaries and their effects on cohesion // Acta Mater. 2022. V. 231. P. 117902.
Tikhonchev M., Muralev A., Svetukhin V. MD simulation of atomic displacement cascades in random Fe–9 at % Cr binary alloy with twin grain boundaries // Fusion Sci. Techn. 2014. V. 66. P. 91–99.
Caro A., Crowson D.A., Caro M. Classical Many-Body Potential for Concentrated Alloys and the Inversion of Order in Iron-Chromium Alloys // Phys. Rev. Letters. 2005. V. 95. P. 075702.
Zhang J., Liu W., Chen P., He H., He C., Yun D. Molecular dynamics study of the interaction between symmetric tilt Σ5(210) [001] grain boundary and radiation-induced point defects in Fe–9Cr alloy // Nuclear Inst. and Methods in Physics Research B. 2019. V. 451. P. 99–103.
Smidstrup S., Markussen T., Vancraeyveld P., Wellendorff J., Schneider J., Gunst T., Verstichel B., Stradi D., Khomyakov P., Vej-Hansen U., Lee M.-E., Chill S., Rasmussen F., Penazzi G., Corsetti F., Ojanperä A., Jensen K., Palsgaard M., Martinez U., Blom A., Brandbyge M., Stokbro K. QuantumATK: an integrated platform of electronic and atomic-scale modelling tools // J. Phys.: Condensed Matter. 2019. V. 32. P. 015901.
Setten M.J., Giantomassi M., Bousquet E., Verstraete M.J., Hamann D.R., Gonze X., Rignanese G.-M. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table // Comp. Phys. Comm. 2018. V. 226. P. 39−54.
Perdew J., Burke K., Ernzerhof M. Generalized gradient approximation made simple // Phys. Rev. Letters. 1996. V. 77. P. 3865−3868.
Methfessel M., Paxton. A. High-precision sampling for brillouin-zone integration in metals // Physical Review B. 1989. V. 40. P. 3616−3621.
Daw M.S., Baskes M.I. Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals // Phys. Rev. B. 1984. V. 29. P. 6443–6453.
Rapoport D.C. The art of molecular dynamics simulation, 2nd edition. Cambridge University Press, 2004. 565 p.
Ackland G.J., Mendelev M.I., Srolovitz D.J., Han S.W., Barashev A.V. Development of an interatomic potential for phosphorus impurities in α-iron // J. Phys.: Condens. Matter. 2004. S2629–S2642.
Olsson P., Wallenius J., Domain C., Nordlund K., Malerba L. Two-band modeling of α-prime phase formation in Fe–Cr // Phys. Rev. B. 2005. V. 72. P. 214119.
Eich S. M., Beinke D., Schmitz G. Embedded-atom potential for an accurate thermodynamic description of the iron–chromium system // Comp. Mater. Sci. 2015. V. 104. P. 185–192.
Zheng H., Li X.-G., Tran R., Chen C., Horton M., Winston D., Persson K., Ong S. Grain boundary properties of elemental metals // Acta Mater. 2020. V. 186. P. 40−49.
Wang J., Madsen G., Drautz R. Grain boundaries in bcc-fe: a density-functional theory and tight-binding study // Modelling and Simulation in Mater. Sci. Eng. 2018. V. 26. P. 025008.
Sokolov J., Jona F., Marcus P.M. Trends in metal surface relaxation // Solid State Comm. 1984. V. 49. P. 307−312.
Blonski P., Kiejna A. Structural, electronic, and magnetic properties of bcc iron surfaces // Surface Sci. 2007. V. 601. P. 123−133.
Jin H., Elfimov I., Militzer M. Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory // J. Appl. Phys. 2014. V. 115. P. 093506.
Olsson P., Domain D., Wallenius J. Ab initio study of Cr interactions with point defects in bcc Fe // Phys. Rev. B. 2007. V. 75. P. 014110.
Львов П.Е., Светухин В.В. Влияние границ зерен на распределение компонентов в бинарных сплавах // ФТТ. 2017. Т. 59. С. 2425−2434.
Kamachali R.D. A model for grain boundary thermodynamics // RSC Advances. 2020. V. 10. P. 26728−26741.
L’vov P.E., Sibatov R.T. Phase-field model of grain boundary diffusion in nanocrystalline solids: Anisotropic fluctuations, anomalous diffusion, and precipitation // J. Appl. Phys. 2022. V. 132. P. 124304.