Loading…

First-principles calculation on the thermodynamic and elastic properties of precipitations in Al-Cu alloys

First-principles calculations based on density functional theory was used to investigate the structural, thermodynamic and elastic properties of precipitations, θ″, θ′ and θ, in Al-Cu alloys. The values of lattice constants accord with experimental results well. The structural stability of θ is the...

Full description

Saved in:
Bibliographic Details
Published in:Superlattices and microstructures 2016-12, Vol.100, p.112-119
Main Authors: Sun, Dongqiang, Wang, Yongxin, Zhang, Xinyi, Zhang, Minyu, Niu, Yanfei
Format: Article
Language:English
Subjects:
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:First-principles calculations based on density functional theory was used to investigate the structural, thermodynamic and elastic properties of precipitations, θ″, θ′ and θ, in Al-Cu alloys. The values of lattice constants accord with experimental results well. The structural stability of θ is the best, followed by θ′ and θ″. In addition, due to the highest bulk modulus, shear modulus and Young's modulus, θ possesses the best reinforcement effect in precipitation hardening process considered only from mechanical properties of perfect crystal. According to the values of B/G, Poisson's ratio and C11-C12, θ′ has the worst ductility, while θ″ has the best ductility, the ductility of θ is in the middle. The ideal tensile strength of θ″, θ′ and θ calculated along [100] and [001] directions are 20.87 GPa, 23.11 GPa and 24.70 GPa respectively. The analysis of electronic structure suggests that three precipitations all exhibit metallic character, and number of bonding electrons and bonding strength are the nature of different thermodynamic and elastic properties for θ″, θ′ and θ. [Display omitted] •The structural stability for θ is the best, followed by θ′ and θ″ in the end.•θ has the largest elastic modulus, while θ″ has the smallest elastic modulus.•The ideal tensile strength for θ″, θ′ and θ are 20.87 GPa, 23.11 GPa and 24.70 GPa, respectively.•The electronic structure are the cause of different thermodynamic and mechanical properties for θ″, θ′ and θ.
ISSN:0749-6036
1096-3677
DOI:10.1016/j.spmi.2016.09.012