Advances in computation of temperature-pressure phase diagrams of high-pressure nitrides

Key Engineering Materials

Volumn 403, Issue , 2009, Pages 77-80

  Kroll, Peter ^a  

^a UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

Author keywords

Density functional theory; High pressure; Nitrides; Phase diagram calculations

Indexed keywords

ALUMINUM NITRIDE; ANTIMONY COMPOUNDS; COBALT COMPOUNDS; COMPUTATION THEORY; NITRIDES; NITROGEN; PHASE DIAGRAMS; RUTHENIUM COMPOUNDS; SULFIDE MINERALS;

ELEVATED TEMPERATURE; FIRST PRINCIPLES; HIGH PRESSURE; NITROGEN FUGACITY; PHASE DIAGRAM CALCULATIONS; THERMOCHEMICAL CALCULATIONS; TOTAL ENERGY CALCULATION; TYPE STRUCTURES;

DENSITY FUNCTIONAL THEORY;

EID: 58849099197     PISSN: 10139826     EISSN: 16629795     Source Type: Book Series    
DOI: 10.4028/3-908454-00-X.77     Document Type: Article

References (13)

1. P. Kroll, T. Schroeter, M. Peters, Angew Chem. Int. Ed. 2005, 44, 4249.
2. P. Kroll, Phys. Rev. Lett. 90 (2003) art. 125501.
3. P. Kroll, Mat. Res. Symp. Proc. 2006, 987E, 0987-PP01-02.
4. E. Horvath-Bordon, R. Riedel, A. Zerr, P. F. McMillan, G. Auffermann, Y. Prots, W. Bronger, R. Kniep, P. Kroll, Chemical Society Reviews 35 (2006) 987-1014.
5. E. Gregoryanz, C. Sanloup, M. Somayazulu, J. Badro, G. Fiquet, H. K. Mao, and R. J. Hemley, Nature Materials 2004, 3, 294-297.
6. J. C. Crowhurst, A. F. Goncharov, B. Sadigh, C. L. Evans, P. G. Morrall, J. L. Ferreira, and A. J. Nelson, Science 2006, 311, 1275-1278.
7. R. Yu, Q. Zhan, and L. C. De Jonghe, Angew. Chem. Int. Ed. 2007, 46, 1136.
8. H. Hahn, A. Konrad, Z. Anorg. Allg. Chemie 2004, 264, 174.
9. M.G. Moreno-Armenta, J. Diaz, A. Martinez-Ruiz, G. Soto, J. Phys. Chem. Sol. 2007, 68, 1989.
10. G. Kresse, J. Hafner, J. Phys. Rev. B 1993, 47, 558.
11. G. Kresse, J. Hafner, J. Phys. Rev. B 1994, 49, 14251.
12. G. Kresse, J. Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
13. G. Kresse, J. Furthmüller, J. Phys. Rev. B 1996, 54, 11169.