Phonon Instabilities in a Metal on the Bain Fcc–bcc Transformation Path

A. R. Kuznetsov; S. A. Starikov; V. V. Sagaradze

doi:10.17804/2410-9908.2022.6.086-094

A. R. Kuznetsov, S. A. Starikov, V. V. Sagaradze

PHONON INSTABILITIES IN A METAL ON THE BAIN FCC–BCC TRANSFORMATION PATH

DOI: 10.17804/2410-9908.2022.6.086-094

In this paper, the energy of the Bain path in Al and the instability of phonons during uniaxial compression deformation along <001> are studied ab initio. It is shown that, at a strain of about 15%, dynamic loss of structure stability is observed due to short-wavelength phonons, which thus determine the theoretical strength of Al. Deformation causes shifts along the {111} planes of the initial fcc cell, leading to the formation of stacking faults. A similar formation of stacking faults was observed in [1] in the framework of simulation of compression along the <001> Ni3Al nanoparticle (L12 superstructure based on the fcc structure). The results obtained can be applied to situations in the experiment, when small defect-free regions are deformed, for example, as in nanostructured materials and during nanoindentation.

Acknowledgements: The work was performed under the state assignment from the Russian Ministry of Education and Science, theme Structure, No. 122021000033-2. The calculations were made with the use of the Uran supercomputer, IMM UB RAS.

Keywords: first-principle calculation, Bain deformation, phonon spectrum, structure stability

Bibliography:

Kuznetsov A.R., Starikov S.A., Sagaradze V.V., Karkina L.E. Deformation-induced dissolution of Ni3Al particles in nickel: Atomistic simulation. Physics of Metals and Metallography, 2019, vol. 120, No. 12, pp. 1286–1291. DOI: 10.1134/S0031918X19120093.
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А. Р. Кузнецов, С. А. Стариков, В. В. Сагарадзе

НЕСТАБИЛЬНОСТИ ФОНОНОВ В МЕТАЛЛЕ НА БЕЙНОВСКОМ ПУТИ ГЦК-ОЦК ПРЕВРАЩЕНИЯ

В работе ab initio методом изучена энергетика бейновского пути в Al и нестабильности фононов в ходе одноосной деформации сжатия вдоль оси <001>. Показано, что при деформации около 15% наблюдается динамическая потеря устойчивости структуры за счет коротковолновых фононов, определяющих таким образом теоретическую прочность Al. При деформации происходят сдвиги по плоскости {111} исходной ГЦК-ячейки, приводя к образованию дефектов упаковки. Аналогичное образование дефектов упаковки наблюдалось в [1] в рамках моделирования сжатия вдоль <001> наночастицы Ni3Al (сверхструктура L12 на основе ГЦК-структуры). Полученные результаты могут относиться к ситуациям в эксперименте, когда деформируются малые, свободные от дефектов области, например, как в наноструктурированных материалах, при наноиндентировании.

Благодарности: Работа выполнена в рамках государственного задания Минобрнауки России по теме «Структура» № 122021000033-2. Расчеты проведены с использованием суперком-пьютера «Уран» ИММ УрО РАН.

Ключевые слова: первопринципный расчет, бейновская деформация, фононный спектр, стабильность структуры

Библиография:

Deformation-induced dissolution of Ni3Al particles in nickel: Atomistic simulation / A. R. Kuznetsov, S. A. Starikov, V. V. Sagaradze, L. E. Karkina // Physics of Metals and Metallography. – 2019. – Vol. 120, No. 12. – P. 1187–1192. – DOI: 10.1134/S0031918X19120093.
Bain E. C. The Nature of Martensite // Trans. AIME. – 1924. – Vol. 70. – P. 25–35.
Effect of magnetic state on the α-γ transition in iron: First-principles calculations of the Bain transformation path / S. V. Okatov, A. R. Kuznetsov, Yu. N. Gornostyrev, V. N. Urtsev, M. I. Katsnelson // Physical Review B. – 2009. – Vol. 79, No. 9. – P. 094111–094115. – DOI: 10.1103/RevModPhys.84.945.
Lattice instabilities in metallic elements / G. Grimvall, B. Magyari-Kope, V. Ozolins, K. A. Persson // Review Modern Physics. – 2012. – Vol. 84, No. 3. – P. 945–986. – DOI: 10.1103/PhysRevB.79.094111.
Phonon Instabilities and the Ideal Strength of Aluminum / D. M. Clatterbuck, C. R. Krenn, Marvin L. Cohen, J. W. Morris, Jr. // Physical Review Letters. – 2003. – Vol. 91, No. 13. – P. 135501–135504. – DOI: 10.1103/PhyaRevLett.91.135501.
Calculations of theoretical strength: State of the art and history / J. Pokluda, M. Cern, P. Sandera, M. Sob // Journal of Computer-Aided Materials Design. – 2004. – Vol. 11. – P. 1–28. – DOI: 10.1007/s10820-004-4567-2.
Ab initio calculations of mechanical properties: Methods and applications / J. Pokluda, M. Cerny, M. Sob, Y. Umeno // Progress in Materials Science. – 2015. – Vol. 73. – P. 127–158. – DOI: 10.1016/j.pmatsci.2015.04001.
Li Ju, Yip S. Atomistic Measures of Materials Strength // Comput. Model. Eng. Sci. – 2002. – Vol. 3. – P. 219. – DOI: 10.3970/cmes.2002.003.219.
Discrete and continuous deformation during nanoindentation of thin films / A. Gouldstone, H. J. Koh, K. Y. Zeng, A. E. Giannakopoulos, S. Suresh // Acta Materialia. – 2000. – Vol. 48, No. 9. – P. 2277–2295. – DOI: 10.1016/S1359-6454(00)00009-4.
Dislocation emission around nanoindentations on a (001) fcc metal surface studied by scanning tunneling microscopy and atomic simulation / O. R. de la Fuente, J. A. Zimmerman, M. A. Gonzales, J. de la Figuera, J. C. Hamilton, W. W. Pai, J. M. Rojo // Physical Review Letters. – 2002. – Vol. 88, No. 3. – P. 036101–036104. – DOI: 10.1103/PhysRevLett.88.036101.
Молекулярно-лучевая эпитаксия и гетероструктуры / под ред. Л. Ченга, К. Плога; пер. с англ. под ред. Ж. И. Алферова, Ю. В. Шмарцева. – Москва : Мир, 1989. – 582 с. – ISBN 5-03-000737-7.
Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations / G. Kimminau, P. Erhart, E. M. Bringa, B. Remington, J. S. Wark // Physical Review B. – 2010. – Vol. 81. – P. 092102. – DOI: 10.1103/PhysRevB.81.092102.
Stedman R., Nilsson G. Dispersion Relations for Phonons in Aluminum at 80 and 300K // Physical Review. – 1966. – Vol. 145, No. 2. – P. 492–500. – DOI: 10.1103/PhysRev.145.492.
Alippi P., Marcus P. M., Scheffler M. Strained tetragonal states and Bain paths in metals // Physical Review Letters. – 1997. – Vol. 78, No. 20. – P. 3892–3895. – DOI: 10.1103/PhysRevLett.78.3892.
Marcus P. M., Qiu S. L. Equilibrium lines and crystal phases under pressure // Journal of Physics: Condensed Matter. – 2009. – Vol. 21. – P. 125404–125408. – DOI: 10.1088/0953-8984/21/12/125404.

Библиографическая ссылка на статью

Kuznetsov A. R., Starikov S. A., Sagaradze V. V. Phonon Instabilities in a Metal on the Bain Fcc–bcc Transformation Path // Diagnostics, Resource and Mechanics of materials and structures. - 2022. - Iss. 6. - P. 86-94. -
DOI: 10.17804/2410-9908.2022.6.086-094. -
URL: http://dream-journal.org/issues/2022-6/2022-6_385.html
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