Molecular Dynamics Investigation of Phase Evolution in Tungsten-Rhenium Alloys Under Tensile Loading
Andrew Wood
Department of Civil and Environmental Engineering, University of Tennessee
This page shows an interactive JSmol visualization of the W-Re clustered alloy tensile simulation. The red translucent atoms represent the tungsten-rich BCC matrix, while the larger blue atoms identify the rhenium cluster.
This study investigates the tensile deformation behavior and microstructural evolution of tungsten-rhenium (W-Re) alloys using molecular dynamics (MD) simulations in LAMMPS. Simulations were performed on systems containing approximately 37,500 atoms using embedded atom method (EAM) potential. Five configurations were examined: pure tungsten, random W-Re solid solutions (5 and 10 at. % Re), a vacancy-containing system, and a system with a localized Re-Rich cluster. Uniaxial tensile loading was applied at a high strain rate (10^9 s-1) to achieve up to 30% strain. All systems initially exhibited a stable BCC structure followed by a deformation-driven transition from BCC to FCC-like regions and ultimately to disordered configurations. While elastic behavior is similar scross cases, significant differences emerge in the plastic regime. Pure tungsten shows the highest strength and most uniform deformation, while alloyed systems exhibit reduced peak stress and earlier softening. Increasing rhenium content promotes earlier lattice instability, while vacancies accelerate defect nucleation and distributed deformation. The clustered system exhibits the most pronounced effect, with localized shear band formation and rapid structural breakdown. Overall, results show that rhenium distribution has a greater impact on deformation behavior than concentration, emphasizing the importance of microstructural uniformity in W-Re alloys under extreme loading conditions.1
Interactive Structures
|
Click and drag directly on the structure to rotate the view. When you release the mouse, the animation continues looping and the structure resumes spinning automatically. |
Color Legend:
- Transparent gray, smaller atoms: BCC phase / stable matrix
- Blue, larger atoms: FCC-like phase atoms
- Orange, larger atoms: HCP-like phase atoms
- Red, largest atoms: Other / disordered atoms and defect-rich regions
- The movie advances through every fifth saved frame to keep the website responsive. The original W/Re composition is not shown in this version; atoms are renamed only for phase visualization.
References
1. G. Bonny et al., J. Appl. Phys. 121 (2017) 165107.
posted: May 2026.
updated: May 2026.