Atomistic Simulations of Compression Tests on Ni3Al Nanocubes

Journal article

Publication Details

Author(s): Amodeo J, Begau C, Bitzek E
Journal: Materials Research Letters
Publication year: 2014
Volume: 2
Journal issue: 3
Pages range: 140-145
ISSN: 2166-3831


The deformation behaviour of nano-sized Ni3Al cubes with {100} side surfaces is investigated under uniaxial compression using constant-temperature molecular dynamics simulations at 300 K. The simulations reproduce key features of recently performed nanocompression experiments, namely the lack of strain hardening, homogeneous deformation of the entire sample and overall high stress levels of the order of 3-5 GPa. According to the simulations, the critical initial step is the formation of a pseudo-twin structure, which then further deforms by Shockley partial dislocations. These deformation mechanisms differ significantly from bulk Ni3Al and are rationalized in terms of generalized stacking fault energies and resolved shear stresses.

FAU Authors / FAU Editors

Amodeo, Jonathan, Ph.D.
Sonderforschungsbereich/Transregio 103 Vom Atom zur Turbinenschaufel - wissenschaftliche Grundlagen für eine neue Generation einkristalliner Superlegierungen
Bitzek, Erik Prof. Dr.-Ing.
Professur für Werkstoffwissenschaften (Simulation und Werkstoffeigenschaften)

External institutions with authors

Ruhr-Universität Bochum (RUB)

How to cite

Amodeo, J., Begau, C., & Bitzek, E. (2014). Atomistic Simulations of Compression Tests on Ni3Al Nanocubes. Materials Research Letters, 2(3), 140-145.

Amodeo, Jonathan, C. Begau, and Erik Bitzek. "Atomistic Simulations of Compression Tests on Ni3Al Nanocubes." Materials Research Letters 2.3 (2014): 140-145.


Last updated on 2019-22-07 at 07:36