Computational search and investigation of structural phases of Aluminum-Carbon alloy

Shahsavari, Reza; Hashemifar, Seyed Javad; Frapper, Gilles

doi:10.47176/ijpr.25.4.82167

Computational search and investigation of structural phases of Aluminum-Carbon alloy

Document Type : Original Article

Authors

Reza Shahsavari ¹

Seyed Javad Hashemifar ²

Gilles Frapper ³

¹ Department of Mechanical Engineering, Isfahan University of Technology

² Department of Physics, Isfahan University of Technology

³ Applied Quantum Chemistry Group, E4 team, IC2MP UMR 7285, Université de Poitiers – CNRS, 4, rue Michel Brunet TSA 51106-86073, Poitiers, France

https://doi.org/10.47176/ijpr.25.4.82167

Abstract

In this study, we employed an evolutionary algorithm and density functional theory (DFT) calculations to identify stable and metastable structural phases of aluminum-carbon compounds. Initially, a variable - composition structure search was conducted at ambient pressure to determine the convex hull of the system. Subsequently, we performed a fixed - composition structure search for alloys located on this convex hull, along with some neighboring alloys to identify their stable and metastable structural phases. Along with the most stable phase, seven metastable phases were chosen from this set, and their phonon, mechanical, and electronic properties were determined using DFT calculations. The phonon dispersion calculations reveal that all eight chosen structures are dynamically stable. A comparison of the mechanical properties of these structures reveals a novel and extremely hard phase in the aluminum-carbon alloy, which can be synthesized in thin-film form or utilized in high-temperature operating conditions. First-principles electronic structure calculations reveal that surface carbon doping in the Al-C system enables tunable metallic conductivity while maintaining an exceptional hardness-to-weight ratio.

Keywords

Aluminum-Carbon Alloy

Evolutionary Algorithm

Density Functional Theory (DFT)

Stable and meta stable structures

Mechanical and Electronic Properties

Subjects

Condensed Matter Physics

M Besterci, Des. 27 (2006) 416.
G Deffrennes, et al., Calphad 66 (2019) 101648.
A Pisch, et al., Mater. Sci. 171 (2020) 109100.
W Groen, et al., Solid State Chem. 120 (1995) 211.
J Leis, et al., Carbon 39 (2001) 2043.
I Petrusha, et al., Relat. Mater. 13 (2004) 666.
A R Oganov, C W Glass, Chem. Phys. 124 (2006) 244704.
A R Oganov, A O Lyakhov, M Valle, Chem. Res. 44(3) (2011) 227.
G Kresse, J Furthmüller, Rev. B 54 (1996) 11169.
J P Perdew, K Burke, M Ernzerhof, Rev. lett. 77 (1996) 3865.
A Togo, JPSJ. 92 (2023) 012001.
M Born, and K Huang, “Dynamical theory of crystal lattices”, Oxford university press, (1996).
R Cowley, Rev. B 13 (1976) 4877.
F Mouhat, and F X Coudert, Rev. B 90 (2014) 224104.
A Jain, et al., APL Mater. 1 (2013) 011002.