Effect of the valence electron concentration on the bulk modulus and chemical bonding in Ta{sub 2}AC and Zr{sub 2}AC (A=Al, Si, and P)

Journal Article · Tue Mar 15 00:00:00 EST 2005 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.1861504· OSTI ID:20668264

Schneider, Jochen M; Music, Denis; Zhimei, Sun ^[1]

---

1. Materials Chemistry, RWTH Aachen, Kopernikusstr.16, D-52074 Aachen (Germany)

We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta{sub 2}AC and Zr{sub 2}AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta{sub 2}AlC. The bulk moduli of both Ta{sub 2}AC and Zr{sub 2}AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion.

• OSTI ID: 20668264
• Journal Information: Journal of Applied Physics, Vol. 97, Issue 6; Other Information: DOI: 10.1063/1.1861504; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALUMINIUM COMPOUNDS
BINDING ENERGY
CHEMICAL BONDS
ELECTRON DENSITY
ELECTRONS
EXPERIMENTAL DATA
PHOSPHORUS COMPOUNDS
SILICON COMPOUNDS
TANTALUM COMPOUNDS
ZIRCONIUM COMPOUNDS