Calculated pressure induced fcc-hcp phase transition in aluminum

Abstract

The linear-muffin-tin-orbital method within the local density approximation is used to calculate the total-energies, partial occupation numbers and density of states for aluminum as a function of reduced atomic volume. It is concluded that p›d electron transfer constitutes the driving force for the fcc›hcp transition in Al.

Keywords

• Aluminum, electronic structure, fcc-hcp transition, pressure

References

1. Ahuja R, Söderlind P, Wills JM, Johansson B , Eriksson O (1994). Electronic structure of platinum at ultrahigh pressure. High Pres Res 12, 161-170.
2. Akahama Y, Nishimura M, Kinoshita K, Kawamura H (2006). Evidence of a fcc-hcp phase transition in aluminun at multimegabar presure. Phys Rev Lett 96, 045505-045508.
3. Boettger JC, Trickey SB (1995). High precision calculation of crystallographic phase-transition pressures for aluminum. Phys Rev B 51, 15623-15625.
4. Fanourgakis GS, Pontikis V, Zerah G (2003). Phase stability and intrinsic stacking faults in aluminum under pressure. Phys Rev B 67, 094102 1-8.
5. Jona F, Marcus PM (2006). Lattice parameters of aluminium in the Mbar range by first-principles. J Phys Condens Matter 18, 10881-10888.
6. Lam PK, Cohen ML (1983). Calculation of high pressure phases of Al. Phys Rev B 27, 5986-5991.
7. Moriarty JZ, McMahan AK (1982). High pressure structural phase transition in Na, Mg and Al. Phys Rev Lett 48, 809-812.
8. Mutlu RH (1995). Structural phase transitions and specific-heat coefficients of alkaline earth metals. J Phys Condens Matter 7, 1283-1286.

9. Sin’ko GV, Smirnov NA (2002). Ab initio calculations of elastic constants and thermodynamic properties of bcc, fcc and hcp Al ctystals under pressure. J Phys Condens Matter 14, 6989-7005.
10. Skriver HL (1984). The LMTO Method. Published by, Springer, New York, 281 pp, ISBN: 0387115196.
11. Tambe MJ, Bonini N, Marzari N (2008). Bulk aluminum at high pressure: a fisrt principles study. Phys Rev B 77, 172102-172105.
12. Tugluoglu N, Mutlu RH (1996). Effect of zero point corrections and k-point sampling on the structural stability determinations of alkali metals. Phys Rev B 54, 10253-10256.
13. Tugluoglu N, Peder M, Mutlu RH (1999). Structural stability and specific-heat coefficient of Yb. Phys Lett A 259, 476-478.
14. Vosko SH, Wilk L, Nusair M (1980). Accurate spin- dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58, 1200-1211.