Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite

Zeitschrift fur Kristallographie

Volumn 216, Issue 2, 2001, Pages 67-70

  Winkler, B ^a   Hytha, M ^a   Warren, M C ^a   Milman, V ^a   Gale, J D ^a   Schreuer, J ^a  

^a UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM SILICATE;

ARTICLE; CALCULATION; PREDICTION; QUANTUM MECHANICS;

EID: 0035122559     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.216.2.67.20336     Document Type: Article

References (27)

1. Pseudopotentials that work: From H to Pu
2. Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials
3. GULP: A computer program for the symmetry-adapted simulation of solids
4. 2
5. Generalized gradient theory for silica phase transitions
6. Role of nonlocal exchange-correlation in activated adsorption
7. Die Abweichungen von den Cauchy-Relationen
8. Interpretation of elastic properties of ionic crystals. Validity of a quasi-additivity rule?
9. Inhomogeneous electron gas
10. The density functional formalism, its applications and prospects
11. Structure and elasticity of MgO at high pressure
12. Efficacious form for model pseudopotentials
13. Self-consistent equations including exchange and correlation effects
14. Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
15. Ground-state properties of Fe, Co, Ni and their monoxides: Results of the generalized gradient approximation
16. Electronic structure, properties, and phase stabilities of inorganic crystals: A pseudopotential plane-wave study
17. Special points for Brillouin-zone integration
18. Iterative minimization techniques for ab initio total energy calculations - Molecular dynamics and conjugate gradients
19. Generalized gradient approximation made simple
20. Compressibility and crystal structure of andalusite at high pressures
21. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
22. The relationship of elasticity and crystal structure in andalusite and silimanite
23. Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals
24. 5 polymorphs