Topology of the Electron Density and Cohesive Energy of the Face-Centered Cubic Transition Metals

2000 ◽  
Vol 104 (19) ◽  
pp. 4608-4612 ◽  
Author(s):  
Yosslen Aray ◽  
Jesus Rodriguez ◽  
David Vega
Keyword(s):  
Transition Metals ◽  
Electron Density ◽  
Cohesive Energy ◽  
Face Centered Cubic ◽  
The Face ◽  
Face Centered

scholarly journals Principles Determining the Structure of Transition Metals

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5396
Author(s):  
Samuel K. Riddle ◽  
Timothy R. Wilson ◽  
Malavikha Rajivmoorthy ◽  
Mark E. Eberhart
Keyword(s):  
Kinetic Energy ◽  
Transition Metal ◽  
Transition Metals ◽  
Electron Density ◽  
Face Centered Cubic ◽  
Late Transition Metals ◽  
Inorganic Complexes ◽  
The Face ◽  
Late Transition ◽  
Face Centered

For the better part of a century researchers across disciplines have sought to explain the crystallography of the elemental transition metals: hexagonal close packed, body centered cubic, and face centered cubic in a form similar to that used to rationalize the structure of organic molecules and inorganic complexes. Pauling himself tried with limited success to address the origins of transition metal stability. These early investigators were handicapped, however, by incomplete knowledge regarding the structure of metallic electron density. Here, we exploit modern approaches to electron density analysis to first comprehensively describe transition metal electron density. Then, we use topological partitioning and quantum mechanically rigorous treatments of kinetic energy to account for the structure of the density as arising from the interactions between metallic polyhedra. We argue that the crystallography of the early transition metals results from charge transfer from the so called “octahedral” to “tetrahedral cages” while the face centered cubic structure of the late transition metals is a consequence of anti-bonding interactions that increase octahedral hole kinetic energy.

scholarly journals Principles Determining the Structure of Transition Metals

2021 ◽  
Author(s):  
Samuel K. Riddle ◽  
Timothy R. Wilson ◽  
Malavikha Rajivmoorthy ◽  
M. E. Eberhart
Keyword(s):  
Kinetic Energy ◽  
Transition Metal ◽  
Transition Metals ◽  
Charge Density ◽  
Face Centered Cubic ◽  
Late Transition Metals ◽  
Inorganic Complexes ◽  
The Face ◽  
Late Transition ◽  
Face Centered

For the better part of a century researchers across disciplines have sought to explain the crystallography of the elemental transition metals: hexagonal close packed, body centered cubic, and face centered cubic in a form similar to that used to rationalize the structure of organic molecules and inorganic complexes. Pauling himself tried with limited success to address the origins of transition metal stability. These early investigators were handicapped, however, by incomplete knowledge regarding the structure of metallic charge density. Here we exploit modern approaches to charge analysis to first comprehensively describe transition metal charge density. Then, we use topological partitioning and quantum mechanically rigorous treatments of kinetic energy to account for the structure of the density as arising from the interactions between metallic tetrahedra. We argue that the crystallography of the early transition metals results from charge transfer from the so called “octahedral” to “tetrahedral holes” while the face centered cubic structure of the late transition metals is a consequence of antibonding interactions that increase octahedral hole kinetic energy.

Theoretical study of the CO adsorption on the (100) surface of the face-centered cubic d-block transition metals

1999 ◽  
Vol 441 (2-3) ◽  
pp. 344-350 ◽  
Author(s):  
Yosslen Aray ◽  
Jesus Rodriguez ◽  
Juan Rivero ◽  
David Vega
Keyword(s):  
Transition Metals ◽  
Theoretical Study ◽  
Co Adsorption ◽  
Face Centered Cubic ◽  
The Face ◽  
Face Centered

A study of interface sliding at F.C.C.-B.C.C. boundaries in a Cu-Zn alloy

1978 ◽  
Vol 36 (1) ◽  
pp. 422-423
Author(s):  
F. Monchoux ◽  
A. Rocher ◽  
J.L. Martin
Keyword(s):  
Face Centered Cubic ◽  
Creep Tests ◽  
High Voltage Electron Microscopy ◽  
Diffusion Treatment ◽  
Voltage Electron ◽  
The Face ◽  
Face Centered ◽  
Interface Sliding ◽  
Zn Alloy ◽  
Made In

Interphase sliding is an important phenomenon of high temperature plasticity. In order to study the microstructural changes associated with it, as well as its influence on the strain rate dependence on stress and temperature, plane boundaries were obtained by welding together two polycrystals of Cu-Zn alloys having the face centered cubic and body centered cubic structures respectively following the procedure described in (1). These specimens were then deformed in shear along the interface on a creep machine (2) at the same temperature as that of the diffusion treatment so as to avoid any precipitation. The present paper reports observations by conventional and high voltage electron microscopy of the microstructure of both phases, in the vicinity of the phase boundary, after different creep tests corresponding to various deformation conditions.Foils were cut by spark machining out of the bulk samples, 0.2 mm thick. They were then electropolished down to 0.1 mm, after which a hole with thin edges was made in an area including the boundary

MINIMAL KNOTTING NUMBERS

2009 ◽  
Vol 18 (08) ◽  
pp. 1159-1173 ◽  
Author(s):  
CASEY MANN ◽  
JENNIFER MCLOUD-MANN ◽  
RAMONA RANALLI ◽  
NATHAN SMITH ◽  
BENJAMIN MCCARTY
Keyword(s):  
The Body ◽  
Computer Algorithm ◽  
Face Centered Cubic ◽  
Body Centered Cubic ◽  
Cubic Lattice ◽  
The Face ◽  
Face Centered ◽  
Body Centered Cubic Lattice

This article concerns the minimal knotting number for several types of lattices, including the face-centered cubic lattice (fcc), two variations of the body-centered cubic lattice (bcc-14 and bcc-8), and simple-hexagonal lattices (sh). We find, through the use of a computer algorithm, that the minimal knotting number in sh is 20, in fcc is 15, in bcc-14 is 13, and bcc-8 is 18.

Poisson's Ratio for Central-Force Polycrystals

1976 ◽  
Vol 31 (12) ◽  
pp. 1539-1542 ◽  
Author(s):  
H. M. Ledbetter
Keyword(s):  
Electron Energy ◽  
Poisson Ratio ◽  
The Body ◽  
Central Force ◽  
Face Centered Cubic ◽  
Polycrystalline Aggregate ◽  
Body Centered Cubic ◽  
The Face ◽  
Predicted Values ◽  
Face Centered

Abstract The Poisson ratio υ of a polycrystalline aggregate was calculated for both the face-centered cubic and the body-centered cubic cases. A general two-body central-force interatomatic potential was used. Deviations of υ from 0.25 were verified. A lower value of υ is predicted for the f.c.c. case than for the b.c.c. case. Observed values of υ for twenty-three cubic elements are discussed in terms of the predicted values. Effects of including volume-dependent electron-energy terms in the inter-atomic potential are discussed.

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