TY - JOUR
T1 - Microstructural analysis of simulated liquid and amorphous Ni
AU - Posada-Amarillas, Alvaro
AU - Garzón, Ignacio L.
PY - 1996
Y1 - 1996
N2 - Molecular dynamics simulations and a systematic analysis of the local atomic structure have been done to investigate the microstructure of liquid and amorphous Ni. The n-body Gupta potential, based on the second moment approximation of a tight-binding Hamiltonian, was used to model the metallic bonding of the system. The calculated pair distribution function (PDF) of liquid and amorphous Ni are in agreement with experimental measurements. A decomposition of the first and second peaks of the PDF into components according to the local environment of the pairs shows that the atomic coordination of the liquid phase contains a high abundance of icosahedral and distorted icosahedral structures. Crystalline and icosahedral (regular and distorted) atomic configurations contribute in approximately the same proportion to the short-range order of the amorphous phase. These results indicate that n-body interactions favor the formation of crystalline order in amorphous metals.
AB - Molecular dynamics simulations and a systematic analysis of the local atomic structure have been done to investigate the microstructure of liquid and amorphous Ni. The n-body Gupta potential, based on the second moment approximation of a tight-binding Hamiltonian, was used to model the metallic bonding of the system. The calculated pair distribution function (PDF) of liquid and amorphous Ni are in agreement with experimental measurements. A decomposition of the first and second peaks of the PDF into components according to the local environment of the pairs shows that the atomic coordination of the liquid phase contains a high abundance of icosahedral and distorted icosahedral structures. Crystalline and icosahedral (regular and distorted) atomic configurations contribute in approximately the same proportion to the short-range order of the amorphous phase. These results indicate that n-body interactions favor the formation of crystalline order in amorphous metals.
UR - http://www.scopus.com/inward/record.url?scp=0000845526&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.53.8363
DO - 10.1103/PhysRevB.53.8363
M3 - Artículo
SN - 1098-0121
VL - 53
SP - 8363
EP - 8368
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 13
ER -