Evolution of local structure during melting of Zr0.7Pd0.3 nanowires by molecular dynamics simulations
Küçük Resim Yok
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The temperature dependence of the local structural characteristics of Zr0.7Pd0.3 alloy nanowires has been investigated by molecular dynamics simulations in conjunction with the many body type tight - binding potentials. To observe the size dependence of the melting temperature, five different size of cylindric nanowires ranging from 3078 to 27918 atoms have been considered in which the periodic boundary conditions have been applied through their length. The melting points of nanowires have been predicted by following the changes incaloric properties such as the total energy and heat capacity. In addition, the pair distribution functions, the number density distributions and the diffusion coefficients have been calculated to analyze the structural and thermal evolution during heating process.. The effects of pair potential on the surface morphology of Zr0.7Pd0.3 nanowires have been discussed. It has been concluded that the melting points of nanowires are less than the melting point of bulk system, and increase with the rising size of the nanowire. The obtained results reveal that the higher size provides more thermally stabilized nanowires.
Açıklama
Anahtar Kelimeler
Zr-Pd Nanowire, Molecular Dynamics Simulations, Surface Segregation, Melting Evolution, Size Effects, Quasi-Crystalline Phase, Atomic Structures, Glass-Formation, Size, Behavior, Energy
Kaynak
Vacuum
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
174
