Plastic deformation mechanism of γ-phase U-Mo alloy studied by molecular dynamics simulations

doi:10.1088/1674-1056/ad925e

Abstract Uranium-molybdenum (U-Mo) alloys are critical for nuclear power generation and propulsion because of their superior thermal conductivity, irradiation stability, and anti-swelling properties. This study explores the plastic deformation mechanisms of $\gamma $-phase U-Mo alloys using molecular dynamics (MD) simulations. In the slip model, the generalized stacking fault energy (GSFE) and the modified Peierls-Nabarro (P-N) model are used to determine the competitive relationships among different slip systems. In the twinning model, the generalized plane fault energy (GPFE) is assessed to evaluate the competition between slip and twinning. The findings reveal that among the three slip systems, the {110}$\langle 111\rangle$ slip system is preferentially activated, while in the {112}$\langle 111\rangle$ system, twinning is favored over slip, as confirmed by MD tensile simulations conducted in various directions. Additionally, the impact of Mo content on deformation behavior is emphasized. Insights are provided for optimizing process conditions to avoid $\gamma \to \alpha "$ transitions, thereby maintaining a higher proportion of $\gamma $-phase U-Mo alloys for practical applications.

Keywords: U-Mo alloy molecular dynamics simulation plastic deformation mechanism dislocation slip twin formation

Received: 25 July 2024
Revised: 19 September 2024
Accepted manuscript online: 14 November 2024

PACS:	81.05.Bx	(Metals, semimetals, and alloys)
	31.15.xv	(Molecular dynamics and other numerical methods)
	81.40.Lm	(Deformation, plasticity, and creep)
	61.72.Lk	(Linear defects: dislocations, disclinations)
	61.72.Mm	(Grain and twin boundaries)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 52271105).

Corresponding Authors: Wen-Sheng Lai
E-mail: wslai@tsinghua.edu.cn

Cite this article:

Chang Wang(王畅), Peng Peng(彭芃), and Wen-Sheng Lai(赖文生) Plastic deformation mechanism of γ-phase U-Mo alloy studied by molecular dynamics simulations 2025 Chin. Phys. B 34 018101

[1] Kim Y S and Hofman G L 2011 J. Nucl. Mater. 419 291
[2] Sinha V P, Hegde P V, Prasad G J, Dey G K and Kamath H S 2010 J. Alloys Compd. 506 253
[3] Burkes D E, Fielding R S, Porter D L, Crawford D C and Meyer M K 2009 J. Nucl. Mater. 389 458
[4] Neogy S, Saify M T, Jha S K, Srivastava D, Hussain M M, Dey G K and Singh R P 2012 J. Nucl. Mater. 422 77
[5] Lopes D A, Restivo T A G and Padilha A F 2013 J. Nucl. Mater. 440 304
[6] Meyer M K, Gan J, Jue J F, Keiser D D, Perez E, Robinson A, Wachs D M, Woolstenhulme N, Hofman G L and Kim Y S 2014 Nucl. Eng. Technol. 46 169
[7] Kim Y S, Hofman G L, Yacout A M and Kim T K 2013 J. Nucl. Mater. 441 520
[8] Kaity S, Banerjee J, Parida S C, Behere P G and Bhasin V 2020 J. Nucl. Mater. 532 152046
[9] Morais N W S and Schön C G 2021 J. Alloys Compd. 871 159501
[10] Park J M, Ryu H J, Lee G G, Kim H S, Lee Y S, Kim C K and Hofman G L 2006 IAEA 37 45
[11] Eriksson N 2018 Metall. Mater. Trans. A 50 72
[12] Hills R F, Butcher B R and Heywood J A 1961 J. Less-Common Met. 3 155
[13] Woolum C 2014 Master’s Thesis (Texas A & M University) p. 60
[14] Vatulin A V, Morozov A V, Suprun V B, Petrov Y I and Trifonov Y I 2004 Met. Sci. Heat Treat. 46 484
[15] Kapoor R, Behera A N, Chakravartty J K and Hussain M M 2015 Metall. Mater. Trans. A 46 251
[16] Grilli N, Tarleton E, Edmondson P D, Gussev M N and Cocks A C F 2020 Phys. Rev. Mater. 4 043605
[17] Paidar V 1983 Philos. Mag. A 48 231
[18] Kibey S, Liu J B, Johnson D D and Sehitoglu H 2007 Acta. Mater. 55 6843
[19] Ostapovets A and Paidar V 2008 Mater. Sci. Forum 567-568 69
[20] Ojha A, Sehitoglu H, Patriarca L and Maier H J 2014 Model. Simul. Mater. Sc. 22 075010
[21] Kivshar Y S and Campbell D K 1993 Phys. Rev. E 48 3077
[22] Ren Q, Joos B and Duesbery M S 1995 Phys. Rev. B 52 13223
[23] Pellegrini Y P 2010 Phys. Rev. B 81 024101
[24] Pan J S, Tong J M and Tian M B 1998 Fundamentals of Materials Science (Tsinghua University) p. 258
[25] Yu Z T 2021 Master’s Thesis (Tsinghua University) p. 53
[26] Starikov S V, Kolotova L N, Kuksin A Y, Smirnova D E and Tseplyaev V I 2018 J. Nucl. Mater. 499 451
[27] Jia J P, Huang H, Wang Z G, Zhang P C and Wu S 2013 Rare Met. Mater. Eng. 8 4
[28] Li S Z, Ding X D, Deng J K, Lookman T, Li J, Ren X B, Sun J and Saxena A 2010 Phys. Rev. B 82 205435
[29] Stukowski A 2010 Model. Simul. Mater. Sc. 18 015012

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Plastic deformation mechanism of γ-phase U-Mo alloy studied by molecular dynamics simulations

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