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Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U–Mo Alloys

Joint Institute for High Temperatures of the Russian Academy of Sciences, Izhorskaya st. 13 Bd.2, 125412 Moscow, Russia
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Crystals 2020, 10(6), 515; https://doi.org/10.3390/cryst10060515
Received: 26 April 2020 / Revised: 1 June 2020 / Accepted: 11 June 2020 / Published: 16 June 2020
Using molecular dynamics simulations, we studied the structural properties of orthorhombic, monoclinic, and body-centered tetragonal (bct) phases of U–Mo alloys. A sequence of shear transformations between metastable phases takes place upon doping of uranium with molybdenum from pure α -U: orthorhombic α → monoclinic α → bct γ 0 → body-centered cubic (bcc) with doubled lattice constant γ s → bcc γ . The effects of alloy content on the structure of these phases have been investigated. It has been shown that increase in molybdenum concentration leads to an increase in the monoclinic angle and is more similar to the γ 0 -phase. In turn, tetragonal distortion of the γ 0 -phase lattice with displacement of a central atom in the basic cell along the <001> direction makes it more like the α -phase. Both of these effects reduce the necessary shift in atomic positions for the α γ 0 -phase transition. View Full-Text
Keywords: uranium alloy; phase transition; molecular dynamics; metastable phases uranium alloy; phase transition; molecular dynamics; metastable phases
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Kolotova, L.; Gordeev, I. Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U–Mo Alloys. Crystals 2020, 10, 515.

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