Elasticity and Debye temperature of defected fcc crystals (AlCu3, Al, Cu): Molecular dynamics and first-principles calculations

Romanowski, Barbara; Chrobak, D.; Räisänen, J.; Nowak, Roman

doi:10.1016/j.commatsci.2015.07.018

Cited by 6 publications

(1 citation statement)

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“…The elastic moduli obtained from the DFT calculations conducted in the present study and the moduli reported from previous studies [ 34 ] are listed in Table 2 . The elastic moduli obtained from the present study are 181 GPa, 184 GPa, and 145 GPa for Al 4 Cu 9 , AlCu, and Al 2 Cu, respectively.…”

Section: Modeling and Simulationmentioning

confidence: 99%

On the Evolution of Nano-Structures at the Al–Cu Interface and the Influence of Annealing Temperature on the Interfacial Strength

Wang

Cheng²,

Zhang³

et al. 2022

Nanomaterials

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Molecular dynamics (MD) simulations are invoked to simulate the diffusion process and microstructural evolution at the solid–liquid, cast-rolled Al–Cu interfaces. K-Means clustering algorithm is used to identify the formation and composition of two types of nanostructural features in the Al-rich and Cu-rich regions of the interface (i.e., the intermetallic Al2Cu near the Al-rich interface and the intermetallic Al4Cu9 near the Cu-rich interface). MD simulations are also used to assess the effects of annealing temperature on the evolution of the compositionally graded microstructural features at the Al–Cu interfaces and to characterize the mechanical strength of the Al–Cu interfaces. It is found that the failure of the Al–Cu interface takes place at the Al-rich side of the interface (Al2Cu–Al) which is mechanically weaker than the Cu-rich side of the interface (Cu–Al4Cu9), which is also verified by the nanoindentation studies of the interfaces. Centrosymmetry parameter analyses and dislocation analyses are used to understand the microstructural features that influence deformation behavior leading to the failure of the Al–Cu interfaces. Increasing the annealing temperature reduces the stacking fault density at the Al–Cu interface, suppresses the generation of nanovoids which are precursors for the initiation of fracture at the Al-rich interface, and increases the strength of the interface.

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Section: Modeling and Simulationmentioning

confidence: 99%