Short-Range Atomic Topology of Ab Initio Generated Amorphous PdSi Alloys
Por:
Rodriguez, Isaias, Valladares, Renela M., Valladares, Alexander, Hinojosa-Romero, David, Valladares, Ariel A.
Publicada:
1 ene 2023
Ahead of Print:
1 feb 2023
Resumen:
Since the pioneering efforts of Duwez and co-workers in 1965, when a
solid amorphous phase of palladium-silicon (a-PdSi) was obtained in the
vicinity of the eutectic concentration, much work has been done.
However, some points related to the atomic structures remain to be
systematized. In this work, 8 amorphous Pd100-cSic alloys (c = 2.5, 5,
10, 13.34, 15, 17.5, 20, and 22 at%) are generated by molecular
dynamics ab initio simulations; the short-range structure is analyzed
using several correlation functions, like Pair Distribution Functions,
reduced Pair Distribution Functions, Plane Angle Distribution Functions.
Other related properties, like nearest-neighbors and some Frank-Kasper
polyhedra are reported. The generated samples correctly reproduce the
scarce experimental pair correlation functions that are reported in the
literature. An unexpected outcome is the appearance of structural
changes in the neighborhood of Pd86.66Si13.34.
Filiaciones:
Rodriguez, Isaias:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal 70-360,Ciudad Univ, Ciudad de Mexico 04510, Mexico
Valladares, Renela M.:
Univ Nacl Autonoma Mexico, Fac Ciencias, Apartado Postal 70-542,Ciudad Univ, Ciudad de Mexico 04510, Mexico
Valladares, Alexander:
Univ Nacl Autonoma Mexico, Fac Ciencias, Apartado Postal 70-542,Ciudad Univ, Ciudad de Mexico 04510, Mexico
Hinojosa-Romero, David:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal 70-360,Ciudad Univ, Ciudad de Mexico 04510, Mexico
Valladares, Ariel A.:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Apartado Postal 70-360,Ciudad Univ, Ciudad de Mexico 04510, Mexico
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