On the Ground State of the U-Mo System

Abstract

The ground state of the U-Mo system is studied in this work using an evolutionary algorithm coupled with \textit{ab initio} calculations. This methodology is applied to several compositions, with a more detailed examination at the U-rich side. A new ground state is identified within an approach that considers structures for up to 3 formula units per cell. A supercell scheme based on the pure phase structure of each element is used for dilute compositions. The ground state at a pressure of 1 atm. is characterized by only two stable compounds: $\Omega$-phase and a new phase, named $\alpha$-U${}_{15}$Mo in this work, with a structure determined by adding a substitutional Mo impurity to a $1\times 2\times 2$ supercell of $\alpha$-U. A range of immiscibility of U in bcc-Mo based structures is extended from 0 to nearby 50 at. \% of U. The new $\alpha$-U${}_{15}$Mo phase comprising the ground state has similar features to those of the ${\alpha }^{\prime }$-phase formed in quenched samples at room temperature. The internal relaxation of U atoms in this phase resembles the movements due to charge density waves observed in orthorhombic ${\alpha }_1$-U. The ground state of the U${}_{15}$Mo compound at T=0 K can not be fully identified due to the charge density wave associated with $\alpha$-U. That structure could be a supercell based on the structurally undefined ${\alpha }_3$-U phase.

8 pages, 6 figures (15 individual figures)

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Ground state of the U2Mo compound: Physical properties of the Omega-phase

Cited by in corpus (1)

• Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure