Ab-Initio Study of Mechanical Properties of Transition-Metal Aluminides: A Case Study for Al3(V,Ti)

M. Jahnátek; M. Krajčí; J. Hafner

doi:10.4028/www.scientific.net/MSF.482.139

Paper Titles

Breakdown of the Schmid Law in BCC Molybdenum Related to the Effect of Shear Stress Perpendicular to the Slip Direction
p.123

Criterion of Mechanical Instability in Inhomogeneous Atomic System
p.127

Ductile-Brittle Behavior of Microcracks in 3D
p.131

Elasticity and Stability of Fe-P Ordered Systems from First Principles
p.135

Ab-Initio Study of Mechanical Properties of Transition-Metal Aluminides: A Case Study for Al₃(V,Ti)
p.139

Locally Initiated Elastic Waves in 2D Metals
p.143

Effect of Ordering on the Elastic Parameters of Multicomponent Ni-Based Systems
p.147

Near-Field Study of Carrier Dynamics in InAs/GaAs Quantum Dots Grown on InGaAs Layers
p.151

Disorientations and Their Role on the Work-Hardening in Stage IV
p.155

HomeMaterials Science ForumMaterials Science Forum Vol. 482Ab-Initio Study of Mechanical Properties of...

Ab-Initio Study of Mechanical Properties of Transition-Metal Aluminides: A Case Study for Al₃(V,Ti)

Abstract:

On the basis of ab-initio density-functional calculations we have analyzed the character of interatomic bonding in the intermetallic compounds Al3(V,Ti) with the D022 and L12 structures. In all structures we found an enhanced charge density along the Al-(V,Ti) bonds, a characteristic feature of covalent bonding. The bond strength is quantitatively examined by tensile deformations. The ideal strength of Al3V and Al3Ti under uniaxial tensile deformation was found to be significantly higher than that of both fcc Al and bcc V. We investigated also the changes of the interatomic bonding in Al3V during tensile deformations. We found that the covalent interplanar Al- V bonds disappear before reaching the maximal stress. The weakening of the bonding between the atomic planes during the deformation is accompanied by a strengthening of in-plane bonding and an enhanced covalent character of the intraplanar bonds. Interplanar bonding becomes more metallic under tensile deformation.

You might also be interested in these eBooks

Materials Structure & Micromechanics of Fracture

View Preview

Info:

Periodical:

Materials Science Forum (Volume 482)

Pages:

139-142

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.482.139

Citation:

Cite this paper

Online since:

April 2005

Authors:

M. Jahnátek, M. Krajčí, J. Hafner

Keywords:

Elastic Constant, Ideal Strength, Interatomic Bonding, Mechanical Property, Trialuminides

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] A. Inoue, H. Kimura, K. Sasamori and T. Masumoto: Materials Transactions, JIM Vol. 37 (1996), p.1287; A. Inoue and H. Kimura: Mat. Sci. Eng. A Vol. 286 (2000), p.1.

DOI: 10.2320/matertrans1989.37.1287

Google Scholar

[2] M. Krajčí and J. Hafner: J. Phys.: Condens. Matter Vol. 14 (2002), p.1865.

Google Scholar

[3] M. Jahnátek, M. Krajčí and J. Hafner: J. Phys.: Condens. Matter Vol. 15 (2003), p.5675.

Google Scholar

[4] G. Kresse and J. Furthmüller: Comput. Mater. Sci. Vol. 6 (1996), p.15; G. Kresse and J. Furthmüller: Phys. Rev. B Vol. 54 (1999), p.11160; G. Kresse and J. Joubert: Phys. Rev. B Vol. 59 (1999), p.1758.

DOI: 10.1103/physrevb.59.1758

Google Scholar

[5] Y. Le Page and P. Saxe: Phys. Rev. B Vol. 63 (2001), p.174103.

Google Scholar

[6] M. Černý, M. Šob, J. Pokluda and P. Šandera: J. Phys.: Condens. Matter Vol. 16 (2004), p.1045.

Google Scholar

5 10 15 20 25 30 35 40 45 50 Engineering strain ε (%).

Google Scholar

[5] [10] [15] [20] [25] [30] Stress σ (GPa) Al3V (D022) Al3V (L12) Al3Ti (D022) Al3Ti (L12) Al3V (D022) Al3V (L12) Al3Ti (D022) Al3Ti (L12).

DOI: 10.1016/j.cattod.2020.07.011

Google Scholar