Open AccessNi/Ni3Al grain boundary of Ni-based single superalloys: molecular dyn amics simulation
Author(s) -
Wen Yu-Hua,
Tao Zhu,
Lixia Cao,
Chongyu Wang
Publication year - 2003
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.52.2520
Subject(s) - superalloy , materials science , molecular dynamics , grain boundary , lattice (music) , lattice constant , thermodynamics , condensed matter physics , nickel , crystallography , chemical physics , metallurgy , microstructure , diffraction , computational chemistry , physics , chemistry , acoustics , optics
In this paper, molecular dynamics simulations are used to study the structure of Ni-based single superalloys with a {100} Ni/Ni3Al grain boundary. Tw o differe nt initial models are relaxed at 300K using Finnis-Sinclair-type potential. Our simulations reveal that the misfit energy due to the difference of their lattice constants is released not by long-range lattice misfit but by forming dislocati ons in local regions. Due to the surrounding differences of Ni3Al pha se in Ni-based phase, the dislocations formed are different.