Transition metals and their carbides and nitrides: Trends in electronic and structural properties

Journal Article · Wed Sep 01 00:00:00 EDT 1999 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.60.6343· OSTI ID:6337608

Grossman, J C; Mizel, A; Cote, M; Cohen, M L; Louie, S G ^[1]

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1. Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States) Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

A study of the structural and electronic properties of selected transition metals and their carbides and nitrides is presented. We focus on assessing trends of possible importance for understanding their hardness. Lattice constants, bulk moduli (B[sub o]), and charge densities are calculated using the local density approximation with a pseudopotential plane wave approach. An fcc lattice is employed for the transition metal elements in order to make comparisons and study trends relateable to their carbides and nitrides. Our results show that both increasing the number of valence d electrons and the presence of f electrons in the core lead to larger (B[sub o]). Charge density plots and histograms enable us to explain the nature of the charge distribution in the interstitial region for the different compounds considered. In addition, we include the heavier elements seaborgium, bohrium, and hasnium in order to test further trends. Surprisingly, the calculated B[sub o] for Hs is comparable to that of diamond. [copyright] [ital 1999] [ital The American Physical Society]

• OSTI ID: 6337608
• Journal Information: Physical Review, B: Condensed Matter, Vol. 60:9; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARBON COMPOUNDS
CHROMIUM
CHROMIUM COMPOUNDS
CRYSTAL STRUCTURE
ELASTICITY
ELECTRONIC STRUCTURE
ELEMENT 106
ELEMENT 107
ELEMENT 108
FUNCTIONAL ANALYSIS
HARDNESS
NITROGEN COMPOUNDS
OSMIUM
OSMIUM COMPOUNDS
RHENIUM
RHENIUM COMPOUNDS
TITANIUM
TITANIUM COMPOUNDS
TRANSITION ELEMENTS
TUNGSTEN
TUNGSTEN COMPOUNDS
VALENCE
VANADIUM
VANADIUM COMPOUNDS
ELEMENTS
MATHEMATICS
MECHANICAL PROPERTIES
METALS
PLATINUM METALS
REFRACTORY METAL COMPOUNDS
TENSILE PROPERTIES
TRANS 104 ELEMENTS
TRANSITION ELEMENT COMPOUNDS
TRANSPLUTONIUM ELEMENTS
TRANSURANIUM ELEMENTS
360102* - Metals & Alloys- Structure & Phase Studies
360104 - Metals & Alloys- Physical Properties
360204 - Ceramics
Cermets
& Refractories- Physical Properties
360202 - Ceramics
Cermets
& Refractories- Structure & Phase Studies