Atomistic Simulation of
Symmetric and Asymmetric Tilt Grain Boundaries 5   in Niobium: Structure, Energy, Point Defects,
Grain Boundary Self-Diffusion

M. E. Stupak; Ступак М. Е.; M. G. Uгazaliev; Уразалиев М. Г.; V. V. Popov; Попов В. В.

doi:10.31857/S0015323023600879

Atomistic Simulation of Symmetric and Asymmetric Tilt Grain Boundaries 5 <001> in Niobium: Structure, Energy, Point Defects, Grain Boundary Self-Diffusion

Autores: Stupak M.E.¹, Uгazaliev M.G.¹, Popov V.V.¹
Afiliações:
1. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences
Edição: Volume 124, Nº 8 (2023)
Páginas: 732-738
Seção: СТРУКТУРА, ФАЗОВЫЕ ПРЕВРАЩЕНИЯ И ДИФФУЗИЯ
URL: https://rjmseer.com/0015-3230/article/view/662994
DOI: https://doi.org/10.31857/S0015323023600879
EDN: https://elibrary.ru/PIKNUR
ID: 662994

Citar

Texto integral

Acesso aberto
Acesso é fechado

Acesso está concedido
Acesso é fechado

Somente assinantes

Resumo

Symmetric and three asymmetric tilt grain boundaries Ʃ 5 in niobium have been studied by computer simulation methods. The structure and energies of the boundaries under consideration, as well as the energies of the formation of point defects in them, are calculated by the method of molecular-static modeling. The dependences of the formation energies of point defects on the distance from the plane of the grain boundary are analyzed. Using the method of molecular dynamics, the coefficients of grain-boundary self-diffusion for the considered boundaries are calculated.

Palavras-chave

grain boundaries, molecular statics, molecular dynamics, point defects, grain boundary diffusion

Bibliografia

Sutton A.P., Balluffi R.W. Interfaces in Crystalline Materials. Clarendon Press, Oxford, 1995. 819 p.
Liu Z.-H., Feng Y.-X., Shang J.-X. Characterizing twist grain boundaries in BCC Nb by molecular simulation: Structure and shear deformation // Appl. Surface Sci. 2016. V. 370. P. 19–24. https://doi.org/10.1016/j.apsusc.2016.02.097
Singh D., Parashar A. Effect of symmetric and asymmetric tilt grain boundaries on the tensile behaviour of bcc-Niobium // Comp. Mater. Sci. 2018. V. 143. P. 126–132. https://doi.org/10.1016/j.commatsci.2017.11.005
Singh D., Sharma P., Parashar A. Atomistic simulations to study point defect dynamics in bi-crystalline niobium // Mater. Chem. Phys. 2020. V. 255. P. 123628. https://doi.org/10.1016/j.matchemphys.2020.123628
Singh D., Parashar A.A. Comparison between Σ3 Asymmetrical Tilt Grain Boundary Energies in Niobium Obtained Analytically and through Molecular Dynamics Based Simulations // Mater. Sci. Forum Submitted. 2020. V. 998. P. 179–184. https://doi.org/10.4028/www.scientific.net/MSF.998.179
Popov V.V., Stupak M.E., Urazaliev M.G. Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion // J. Phase Equilib. Diffus. 2022. V. 43. P. 401–408. https://doi.org/10.1007/s11669-022-00981-6
Lipnitskii A.G., Nelasov I.V., Golosov E.V., Kolobov Y.R., Maradudin D.N. A molecular-dynamics simulation of grain-boundary diffusion of niobium and experimental investigation of its recrystallization in a niobium-copper system // Russian Phys. J. 2013. V. 56(3). P. 330–337. https://doi.org/10.1007/s11182-013-0036-2
Plimton S. Fast Parallel Algorithms for Short_Range Molecular Dynamics // J. Comp. Phys. 1995. V. 117. P. 1–19. https://doi.org/10.1006/jcph.1995.1039
Tschopp M.A., McDowell D.L. Structures and energies of Σ 3 asymmetric tilt grain boundaries in copper and aluminium // Phil. Mag. 2007. V. 87(22). P. 3147–3173. https://doi.org/10.1080/14786430701255895
Уразалиев М.Г., Ступак М.Е., Попов В.В. Структура и энергия симметричных границ наклона с осью в Ni и энергии образования вакансий в границах зерен // ФММ. 2021. Т. 122. № 7. С. 713–720. https://doi.org/10.1134/S0031918X2107013910.1134/S0031918X21070139
Zhang Y., Ashcraft R., Mendelev M.I., Wang C.Z., Kelton K.F. Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy // J. Chem. Phys. 2016. V. 145(20). P. 204 505. https://doi.org/10.1063/1.4968212
Stukowski A. Visualization and analysis of atomistic simulation data with OVITO – the Open Visualization Tool // Modelling Simul. Mater. Sci. Eng. 2010. V. 18. P. 015012. https://doi.org/10.1088/0965-0393/18/1/015012
Polyak B.T. The conjugate gradient method in extremal problems // USSR Comput. Math. Math. Phys. 1969. V. 9(4). P. 94–112. https://doi.org/10.1016/0041-5553(69)90035-4
Nosé S. A unified formulation of the constant temperature molecular dynamics methods // J. Chem. Phys. 1984. V. 81. P. 511. https://doi.org/10.1063/1.447334
Hoover W.G., Holian B.L. Kinetic moments method for the canonical ensemble distribution // Phys. Lett. Sect. A Gen. Solid State Phys. 1996. V. 211. P. 253–257. https://doi.org/10.1016/0375-9601(95)00973-6
Novoselov I.I., Kuksin A.Y., Yanilkin A.V. Energies of formation and structures of point defects at tilt grain boundaries in molybdenum // Phys. Solid State. 2014. V. 56. P. 1401–1407. https://doi.org/10.1134/S1063783414070282
Mendelev M.I., Zhang H., Srolovitz D.J. Grain boundary self-diffusion in Ni: Effect of boundary inclination // J. Mater. Res. 2005. V. 20. No. 5. P. 1146–1153. https://doi.org/10.1557/JMR.2005.0177
Hart E.W. On the role of dislocations in bulk diffusion // Acta Metal. 1957. V. 5. Issue 10. P. 597. https://doi.org/10.1016/0001-6160(57)90127-X
Divinski S.V., Bokstein B.S. Recent Advances and Unsolved Problems of Grain Boundary Diffusion // Defect and Diffusion Forum 2011. V. 309–310. P. 1–8. https://doi.org/10.4028/www.scientific.net/DDF.309-310.1
Koppers M., Mishin Yu., Herzig Chr. Diffusion of cobalt along stationary and moving grain boundaries in niobium // Acta Metal, Mater. 1994. V. 42. № 8. P. 2859–2868. https://doi.org/10.1016/0956-7151(94)90227-5
Faken Daniel, Jónsson Hannes. Systematic analysis of local atomic structure combined with 3D computer graphics // Comp. Mater. Sci. 1994. V. 2. Issue 2. P. 279–286. https://doi.org/10.1016/0927-0256(94)90109-0
Larsen P.M. Revisiting the common neighbour analysis and the centrosymmetry parameter, arXiv preprint arXiv:2003.08879 (2020). https://doi.org/10.48550/arXiv.2003.08879
Fellinger M.R., Park H., Wilkins J.W. Force-matched embedded atom method potential for niobium // Phys. Rev. B: Condens. Matter. 2010. V. 81. P. 144119. https://doi.org/10.1103/PhysRevB.81.144119
Tschopp M.A., Solanki K.N., Gao F., Sun X., Khaleel M.A., Horstemeyer M.F. Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-Fe // Phys. Rev. 2012. V. 85. P. 064108. https://doi.org/10.1103/PhysRevB.85.064108
Карькина Л.Е., Карькин И.Н., Горностырев Ю.Н. Зернограничное проскальзывание по специальным асимметричным границам зерен в бикристаллах Al. Атомистическое молекулярно-динамическое моделирование// ФММ. 2021. Т. 122. № 11. С. 1187–1195. https://doi.org/10.31857/S0015323021110073