Abstract
Metastable structures of homogeneous U–Mo phases formed in the course of alloy solidification have been studied by the method of atomistic simulation. It has been shown that, at low molybdenum concentrations, a phase with a tetragonal lattice is more stable. This structure can be considered as close to a body-centered cubic structure with the central atom slightly displaced from the center of the unit cell. The calculation results are in agreement with the experimental data and confirm the anisotropy of the alloy structure. With increasing molybdenum concentration, a gradual transition to a cubic structure occurs. However, this transition occurs due to the accumulation of centers of the stabilization of the cubic structure represented by molybdenum atoms, rather than via changes in the uranium-atom positions.
Similar content being viewed by others
References
A. V. Vatulin, A. V. Morozov, V. B. Suprun, Yu. I. Petrov, and Yu. I. Trifonov, “Radiation resistance of high-density uranium–molybdenum dispersion fuel for nuclear research reactors,” At. Energ. 100, 37–46 (2006).
V. Sinha, P. Hegde, G. Prasad, G. Dey, and H. Kamath, “Phase transformation of metastable cubic γ-phase in UMo alloys,” J. Alloys Compd. 506, 253–262 (2010).
Physical Material Science, Ed. by V. A. Kalin (Mosk. Inzh.-Fiz. Inst., Moscow, 2008), Vol. 6, Ch. 2 [in Russian].
V. Baranov, V. Nechaev, B. Produvalov, and D. Shornikov, “Interaction of uranium–molybdenum fuel with an aluminum matrix with deep burnup,” At. Energ. 108, 349–356 (2010).
S. T. Konobeevskii, N. F. Pravdyuk, K. P. Dubrovin, B. M. Levitskii, L. D. Panteleev, and V. M. Golianov, “An investigation of structural changes caused by neutron irradiation of a uranium molybdenum alloy,” J. Nucl. Mater. Part B. Reactor Technol. 9, 75–89 (1959).
B. W. Howlett, “A study of the shear transformations from the gamma-phase in uranium–molybdenum alloys containing 6.0–12.5 at % molybdenum,” J. Nucl. Mater. 35, 278–292 (1970).
J. W. Christian, Atomic Energy Research Estab. Rap. (AEREM/R 1811), 1955.
K. Tangri and G. I. Williams, “Metastable phases in the uranium molybdenum system and their origin,” J. Nucl. Mater. 4, 226–233 (1961).
J. R. Fernandez and M. I. Pascuet, “On the accurate description of uranium metallic phases: A MEAM interatomic potential approach,” Modeling Simul. Mater. Sci. Eng. 22, 055019 (2014).
M. Freyss, T. Petit, and J.-P. Crocombette, “Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation,” J. Nucl. Mater. 347, 44–51 (2005).
R. Hood, L. Yang, and J. Moriarty, “Quantum molecular dynamics simulations of uranium at high pressure and temperature,” Phys. Rev. B: Condens. Matter Mater. Phys. 78, 094119 (2008).
D. E. Smirnova, S. V. Starikov, and V. V. Stegailov, “Interatomic potential for uranium in a wide range of pressures and temperatures,” J. Phys.: Condens. Matter 24, 015702 (2012).
I. Tkach, N.-T. H. Kim-Ngan, S. Maskov, M. Dzevenko, L. Havela, A. Warren, C. Stitt, and T. Scott, “Characterization of cubic-phase uranium molybdenum alloys synthesized by ultrafast cooling,” J. Alloys Compd. 534, 101–109 (2012).
N.-T. H. Kim-Ngan, I. Tkach, S. Mashkova, L. Havela, A. Warren, and T. Scott, “Cubic γ-phase U-Mo alloys synthesized by splat-cooling,” Adv. Nat. Sci.: Nanosci. Nanotechnol. 4, 035006 (2013).
V. M. Chernov, M. V. Leonteva-Smirnova, M. M. Potapenko, N. I. Budylkin, Yu. N. Devyatko, A. G. Ioltoukhovskiy, E. G. Mironova, A. K. Shikov, A. B. Sivak, and G. N. Yermolaev, “Structural materials for fusion power reactors—The RF R&D activities,” Nucl. Fusion 47, 839–848 (2007).
D. K. Belashchenko, D. E. Smirnova, and O. I. Ostrovskii, “Molecular-dynamic simulation of the thermophysical properties of liquid uranium,” High Temper. 48, 363–375 (2010).
G. E. Norman, S. V. Starikov, V. V. Stegailov, V. E. Fortov, I. Skobelev, T. Pikuz, A. Faenov, S. Tamotsu, Y. Kato, M. Ishino, M. Tanaka, N. Hasegawa, M. Nishikino, T. Ohba, T. Kaihori, Y. Ochi, T. Imazono, Y. Fukuda, M. Kando, and T. Kawachi, “Nanomodification of gold surface by picosecond soft X-ray laser pulse,” J. Appl. Phys. 112, 013104 (2012).
V. V. Dremov, F. A. Sapozhnikov, G. V. Ionov, A. V. Karavaev, M. A. Vorobyova, and B. W. Chung, “MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles,” J. Nucl. Mater. 440, 278–282 (2013).
V. A. Pechenkin, V. L. Molodtsov, V. A. Ryabov, and D. Terentyev, “On the radiation-induced segregation: Contribution of interstitial mechanism in Fe–Cr alloys,” J. Nucl. Mater. 433, 372–377 (2013).
D. K. Belashchenko, “Computer simulation of liquid metals,” Phys.-Usp. 56, 1176–1216 (2013).
G. E. Norman and V. V. Stegailov, “Stochastic theory of the classical molecular dynamics method,” Mathem. Models Comp. Simul. 5, 305–333 (2013).
E. A. Korznikova, Yu. A. Baimova, A. A. Kistanov, S. V. Dmitriev, and A. V. Korznikov, “Effect of small perturbations on the evolution of polycrystalline structure during plastic deformation,” Phys. Met. Metallogr. 115, 918–925 (2014).
A. V. Yanilkin, V. S. Krasnikov, A. Yu. Kuksin, and A. E. Mayer, “Dynamics and kinetics of dislocations in Al and Al–Cu alloy under dynamic loading,” Int. J. Plasticity 55, 94–107 (2014).
S. V. Starikov, “Atomistic simulation of the process of defect formation in uranium dioxide during fission fragments flying through,” High Temper. 53, 55–61 (2015).
D. E. Smirnova, A. Yu. Kuksin, S. V. Starikov, and V. V. Stegailov, “Atomistic modeling of the self-diffusion in γ-U and γ-U–Mo,” Phys. Met. Metallogr. 116, 445–455 (2015).
D. E. Smirnova, A. Yu. Kuksin, and S. V. Starikov, “Investigation of point defects diffusion in bcc uranium and U–Mo alloys,” J. Nucl. Mater. 458, 304–311 (2015).
http://ihed.ras.ru/norman/wiki/index.php/Potentials
S. J. Plimpton, “Fast parallel algorithms for shortrange molecular dynamics,” J. Comput. Phys. 117, 1–19 (1995).
Yu. V. Vamberskiy, A. L. Udovskiy, and O. S. Ivanov, “Experimental determination and calculation of excess thermodynamic functions of molybdenum solid solutions in gamma-uranium,” J. Nucl. Mater. 46, 192–206 (1973).
A. Landa, P. Soderlind, and P. E. A. Turchi, “Densityfunctional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys,” J. Nucl. Mater. 434, 31–37 (2013).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © L.N. Kolotova, S.V. Starikov, 2016, published in Fizika Metallov i Metallovedenie, 2016, Vol. 117, No. 5, pp. 506–512.
Rights and permissions
About this article
Cite this article
Kolotova, L.N., Starikov, S.V. Anisotropy of the U–Mo alloy: Molecular-dynamics study. Phys. Metals Metallogr. 117, 487–493 (2016). https://doi.org/10.1134/S0031918X16050100
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0031918X16050100