Density-functional calculations of alpha-Pu-Ga(Al) alloys

• First-principles methods are employed to study the ground-state atomic volumes of alpha-Pu-Ga(Al) alloys. It is shown that a random distribution of Ga(Al) atoms in the monoclinic lattice of alpha-Pu results in a maximum expansion of this lattice and creation of the so-called alpha'-Pu phase. Any kind of ordering of Ga(Al) atoms on the monoclinic lattice results in a shrinking of the lattice constant while the ordered alpha(8)-(Pu-Ga(Al)) configuration yields the smallest lattice constant which is very close to that of pure alpha-Pu. In addition, energetics of the ordered (unrelaxed and relaxed) and disordered configurations is discussed.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)

Nyckelord

actinide alloys and compounds

crystal structure

computer simulations

plutonium

systems

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