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Theoretical Studies of the First-Row Transition Metals: Ground State and Thermal Properties - Couverture souple

Prévost, Jean-Paul L.

 
9783639211948: Theoretical Studies of the First-Row Transition Metals: Ground State and Thermal Properties
Couverture souple
ISBN 10 : 3639211944 ISBN 13 : 9783639211948
Editeur : VDM Verlag, 2009

Synopsis

Theoretical studies of the ground state properties of the first-row transition metals (Sc to Zn) are conducted using the Stuttgart TB- LMTO program. A low-moment to high-moment (LM-HM) magnetic transition is studied in Sc to Ni when they are constrained to take the FCC crystal structure. FCC Fe is found to occupy a unique position among these metals, as its LM-HM transition occurs when its lattice parameter is less than 2.5% larger than its ground state value. A method is proposed for calculating the Helmholtz? free energy of non-magnetic, bulk, crystalline solids consisting of a single chemical species. The method assumes that atoms in metals experience pair-wise interactions via a potential that can be uniquely defined using the ground state energy versus lattice parameter curve of the metal. This latter curve can be calculated using the TB-LMTO program. The lattice parameter versus temperature curve of metallic Cu can be accurately calculated using the method, but its accuracy is sensitive to the functional form of the calculated ground state energy versus lattice parameter curve of FCC Cu and to the range of the interaction of the atoms in the Cu metal.

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Présentation de l'éditeur

Theoretical studies of the ground state properties of the first-row transition metals (Sc to Zn) are conducted using the Stuttgart TB- LMTO program. A low-moment to high-moment (LM-HM) magnetic transition is studied in Sc to Ni when they are constrained to take the FCC crystal structure. FCC Fe is found to occupy a unique position among these metals, as its LM-HM transition occurs when its lattice parameter is less than 2.5% larger than its ground state value. A method is proposed for calculating the Helmholtz? free energy of non-magnetic, bulk, crystalline solids consisting of a single chemical species. The method assumes that atoms in metals experience pair-wise interactions via a potential that can be uniquely defined using the ground state energy versus lattice parameter curve of the metal. This latter curve can be calculated using the TB-LMTO program. The lattice parameter versus temperature curve of metallic Cu can be accurately calculated using the method, but its accuracy is sensitive to the functional form of the calculated ground state energy versus lattice parameter curve of FCC Cu and to the range of the interaction of the atoms in the Cu metal.

Biographie de l'auteur

Jean-Paul L. Prévost holds a Ph.D. degree in material physics from the University of Ottawa, Ottawa, Canada. He also holds a B.A.Sc. and a M.A.Sc. degree in electrical engineering from the same university. His research interests include physics, engineering, science education, and science in public policy.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
VDM Verlag
Date d'édition
2009
Langue
anglais
ISBN 10 
3639211944
ISBN 13 
9783639211948
Reliure
Broché
Nombre de pages
308
Coordonnées du fabricant
non disponible
Personne responsable
non disponible