Features of cubic and tetragonal structures of U–Mo alloys: Atomistic simulation

Using molecular dynamics simulations, we study the structural properties of body-centered cubic (BCC) and body-centered tetragonal (BCT) phases of U–Mo alloys. The local positions of uranium atoms in the BCC phase correspond to the BCT structure. Thus, the BCC lattice exhibits cubic symmetry only on...

Full description

Saved in:
Bibliographic Details
Published inScripta materialia Vol. 113; pp. 27 - 30
Main Authors Starikov, S.V., Kolotova, L.N.
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.03.2016
Subjects
Alloy
Alloys
Atomistic simulation
Body centered cubic lattice
Molecular dynamics
Molecular structure
Origins
Phase transition
Phases
Simulation
Uranium
Atomistic simulation
Uranium
Alloy
Phase transition
Online AccessGet full text

Cover

More Information
Summary:Using molecular dynamics simulations, we study the structural properties of body-centered cubic (BCC) and body-centered tetragonal (BCT) phases of U–Mo alloys. The local positions of uranium atoms in the BCC phase correspond to the BCT structure. Thus, the BCC lattice exhibits cubic symmetry only on the scale of several interatomic spacings, and it is therefore more correct to denote the high-temperature state of U–Mo alloys as quasi-BCC. This structural feature occurs for pure uranium as well. This fact is the possible origin of the difficulties encountered in the description of the BCC phase of pure uranium by ab initio methods. [Display omitted]
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2015.10.012