Modeling dislocations with arbitrary character angle in face-centered cubic transition metals using the phase-field dislocation dynamics method with full anisotropic elasticity

2019 ◽  
Vol 139 ◽  
pp. 103200 ◽  
Author(s):  
Shuozhi Xu ◽  
Yanqing Su ◽  
Irene J. Beyerlein
Keyword(s):  
Transition Metals ◽  
Phase Field ◽  
Anisotropic Elasticity ◽  
Dislocation Dynamics ◽  
Face Centered Cubic ◽  
Face Centered ◽  
Field Dislocation ◽  
Dynamics Method

scholarly journals Advancing a phase field dislocation dynamics code to model HCP materials

2017 ◽  
Author(s):  
Claire Marie Weaver ◽  
Abigail Hunter ◽  
Irene Beyerlein ◽  
Enrique Martinez Saez ◽  
Curt Allan Bronkhorst
Keyword(s):  
Phase Field ◽  
Dislocation Dynamics ◽  
Hcp Materials ◽  
Field Dislocation

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.

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