5 papers · 1 filter
The structure of a melt: The case of liquid bismuth
Flor B. Quiroga, Isaías Rodríguez, David Hinojosa +3
Molecular Dynamics (MD) is performed on supercells of 216 atoms of bismuth, going from 300 K to 573 K in 100 steps and maintaining it in the liquid state, at 573 K, during 500 step…
Amorphous Boron Nitride: Ab initio Study of its vibrational properties
David Hinojosa-Romero, Alexander Valladares, Renela M. Valladares +2
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this…
Short-range Atomic Topology of Ab initio Generated Amorphous PdSi Alloys
Isaías Rodríguez-Aguirre, Renela M. Valladares, Alexander Valladares +2
Since the pioneering efforts of Duwez and coworkers in 1965, when a solid amorphous phase of Pd-Si (-PdSi) was obtained in the vicinity of the eutectic concentration, much work…
\textit{Ab initio} Studies of Magnetism and Topology in solid Pd-rich a-PdSi Alloys
Isaías Rodríguez, Renela M. Valladares, Alexander Valladares +2
In 1965 Duwez \textit{et al.} reported having generated an amorphous, stable phase of palladium-silicon in the region 15 to 23 atomic percent (at. \%) silicon. These pioneering eff…
Atomic topology and radial distribution functions of a-SiNx
Fernando Alvarez, Ariel A. Valladares
We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We a…