 |
Recent Publications, Theory of Materials
Publications 2004
Mattias Forsblom, Nils Sandberg and Göran Grimvall,
Anharmonic effects in the heat capacity of Al,
Phys. Rev. B, to appear in vol. 69
Mattias Forsblom, Nils Sandberg and Göran Grimvall,
Vibrational entropy of dislocations in Al,
Philosophical Magazine, 84, 521 (2004).
Publications 2003
R Armiento and A E Mattsson,
Alternative separation of exchange and correlation in density-functional theory,
Phys. Rev. B. 68, 245120 (2003)
J. P. Perdew, J. Tao, R. Armiento,
How to Tell an Atom From an Electron Gas: A Semi-Local Index of Density Inhomogeneity,
Acta Physica et Chimica Debrecina 36, 25 (2003). ISSN:0567-7947.
J. Rundgren, E. Hörnlund, and G. Hultquist,
Hydrogen transport through silica described as bimodular diffusion with dissociative coupling,
in E. Hörnlund, Ph. D. thesis (KTH, 2003).
J. Rundgren,
Optimized surface-slab excited-state muffin-tin potential and surface core level shifts,
Phys. Rev. B 68, 125405 (2003).
K.M. Carling, G. Wahnström, T.R. Mattsson, N. Sandberg and G. Grimvall,
Vacancy concentration in Al from combined first-principles and model potential calculations,
Phys. Rev. B 67, 054191 (2003).
Publications 2002
R Armiento and A E Mattsson,
Subsystem functionals: Investigating the exchange energy per particle,
Physical Review B 66, 165117 (2002).
B. Magyari-Köpe, L. Vitos, B. Johansson, and J. Kollár,
Model structure of perovskites: cubic-orthorhombic phase transition,
Comput. Mat. Sci. 25, 615, (2002).
B. Magyari-Köpe, L. Vitos, B. Johansson, and J. Kollár,
The origin of octahedral tilting in perovskites,
Phys. Rev. B 66, 092103, (2002).
B. Magyari-Köpe, G. Grimvall, L. Vitos,
Elastic anomalies in Ag-Zn alloys,
Phys. Rev. B 66, 064210, (2002).
B. Magyari-Köpe, L. Vitos, B. Johansson, and J. Kollár,
High-pressure structure of ScAlO3 perovskite,
J. Geophys. Res. 107 (B7), 10.1029/2001JB000686, (2002).
N. Sandberg, B. Magyari-Köpe, and T. R. Mattsson,
Self-diffusion rates in Al from combined first-principles and model-potential calculations,
Phys. Rev. Lett. 89, 065901, (2002).
B. Magyari-Köpe, L. Vitos, G. Grimvall, B. Johansson, and J. Kollár,
Low-temperature crystal structure of CaSiO3 perovskite: An ab initio total energy study,
Phys. Rev. B 65, 193107, (2002).
G. Grimvall,
Calphad and ab initio approaches to lattice stabilities,
Calphad and Alloy Thermodynamics, TMS. p. 81 (2002).
U. Bohnenkamp, R. Sandström, and G. Grimvall,
Electical resistivity of steels and face-centered-cubic iron,
J. Appl. Phys. 92, 34402 (2002).
Y. Wang, R. Ahuja, O. Eriksson, B. Johanson and G. Grimvall,
Precise solution for H-point oscillation: Mo, Na and Fe,
J. Phys. Cond. Matter 14, L453 (2002).
Publications 2001
Nils Sandberg and Göran Grimvall,
Anharmonic contribution to the vacancy formation in Cu,
Phys. Rev. B 63, 184109 (2001).
B. Magyari-Köpe, L. Vitos, B. Johansson and J. Kollár,
Parametrization of perovskite structures: an ab initio study,
Acta Cryst. B 57, 491, (2001).
B. Magyari-Köpe, L. Vitos, and J. Kollár,
Ab initio study of structural and thermal properties of ScAlO3 perovskite,
Phys. Rev. B 63, 104111 (2001).
G. Grimvall,
Dependence of thermodynamic properties on atomic masses and bonding in solids,
C. A. Geiger, Ed., Solid solutions in silicate and oxide systems of geological importance, European Mineralogical Union Notes in Mineralogy, vol 3, p. 11 (2001).
B.P. Burton, N. Dupin, S.G. Fries, G. Grimvall, A.F. Guillermet, P. Miodownik, W.A. Oates and V. Vinograd,
Using ab initio calculations in the CALPHAD environment,
Z. Metallkde 92, 514 (2001).
Publications 2000
M Ekman, K Persson, G Grimvall,
Lattice dynamics and thermodynamic properties of the beta-Sn phase in Si,
Physical Review B 62, 14784-14789 (2000).
K Persson, M Ekman, V Ozolins,
Phonon instabilities in bcc Sc, Ti, La, and Hf,
Physical Review B 61, 11221-11224 (2000).
M Ekman, K Persson, G Grimvall,
Phase diagram and lattice instability in tungsten-rhenium alloys,
Journal of Nuclear Materials 278, 273-276 (2000).
G Grimvall,
Lattice Vibrations, Heat Capacity and Related Properties,
Electric Refractory Materials, Y Kumashiro, ed., pp. 153-172, Marcel Dekker Inc., New York (2000).
G Grimvall,
Electrical and Thermal Conductivity and Related Transport Properties at Low Temperatures,
Electric Refractory Materials, Y Kumashiro, ed., pp. 173-189, Marcel Dekker Inc., New York (2000).
Karin Carling, Göran Wahnström, Thomas R. Mattsson, Ann E. Mattsson, Nils Sandberg, Göran Grimvall,
Vacancies in Metals: From First-Principles Calculations to Experimental Data,
Physical Review Letters 85, 3862-3865 (2000).
H. Magnusson, N. Sandberg,
Statistical analysis of misorientation distributions from growth selection experiments in Iron-3% Si,
Textures and Microstructures (2000)
theophys.kth.se