Abstract
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.
Highlights
Uranium has received a lot of attention due to its unique nuclear properties and its various applications in nuclear industry
We studied the structure of U–Mo alloys using molecular dynamics simulations with a novel interatomic potential [23]
We studied the α00 -phase that is metastable in U–Mo alloy at low temperature [14,15,16,17,18,21]
Summary
Uranium has received a lot of attention due to its unique nuclear properties and its various applications in nuclear industry. A sequence of shear transformations between metastable phases takes place upon doping of uranium with molybdenum from pure α-U [14,15,16,17,18]: orthorhombic α0 → monoclinic α00 → bct γ0 → body-centered cubic (bcc) with doubled lattice constant γs → bcc γ. All of these metastable structures exhibit areas of stability in the temperature–concentration phase diagram. Special attention to the features and structure of α-like phases is given
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