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

Abstract

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]

Authors:
; ; ; ;  [1]
  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))
Publication Date:
OSTI Identifier:
6337608
Alternate Identifier(s):
OSTI ID: 6337608
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 60:9; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Grossman, J.C., Mizel, A., Cote, M., Cohen, M.L., and Louie, S.G. Transition metals and their carbides and nitrides: Trends in electronic and structural properties. United States: N. p., 1999. Web. doi:10.1103/PhysRevB.60.6343.
Grossman, J.C., Mizel, A., Cote, M., Cohen, M.L., & Louie, S.G. Transition metals and their carbides and nitrides: Trends in electronic and structural properties. United States. doi:10.1103/PhysRevB.60.6343.
Grossman, J.C., Mizel, A., Cote, M., Cohen, M.L., and Louie, S.G. Wed . "Transition metals and their carbides and nitrides: Trends in electronic and structural properties". United States. doi:10.1103/PhysRevB.60.6343.
@article{osti_6337608,
title = {Transition metals and their carbides and nitrides: Trends in electronic and structural properties},
author = {Grossman, J.C. and Mizel, A. and Cote, M. and Cohen, M.L. and Louie, S.G.},
abstractNote = {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]},
doi = {10.1103/PhysRevB.60.6343},
journal = {Physical Review, B: Condensed Matter},
issn = {0163-1829},
number = ,
volume = 60:9,
place = {United States},
year = {1999},
month = {9}
}