Density functional theory for transition metals and transition metal chemistry

2009 ◽  
Vol 11 (46) ◽  
pp. 10757 ◽  
Author(s):  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Transition Metal Chemistry ◽  
Functional Theory ◽  
Metal Chemistry

scholarly journals Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

2020 ◽  
Author(s):  
Sasha Gazzari ◽  
Kerry Wrighton-Araneda ◽  
Diego Cortes-Arriagada
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Description ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Physical Chemical ◽  
The Stability ◽  
Metal Doped

In this report, we explore the stability of doped-phosphorene nanosheets with first-row transition metals in the framework of density functional theory and by using a bonding characterization and energy decomposition analyses.

Site Preference and Elastic Properties of 3d Transition Metals Alloying Addition in Ductility YAg Alloys

2012 ◽  
Vol 535-537 ◽  
pp. 1000-1004
Author(s):  
Yu Rong Wu ◽  
Wang Yu Hu ◽  
Long Shan Xu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Elastic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Alloying Elements ◽  
Site Preference ◽  
Functional Theory

First-principles supercell calculations based on density functional theory were performed to study the site preference behavior and elastic properties of 3d (Ti-Cu) transition-metal elements in B2 ductility YAg alloy. It is found that Ti occupies the Y sublattice, while V, Cr, Co, Fe, Ni and Cu tend to substitute for Ag site. All alloying elements can decrease the lattice parameters of Y8Ag8, among which Y7Ag8Ti shows the largest change. Furthermore, the calculated elastic constants show that Cr, Fe, Co and Cu can improve the ductility of YAg alloy, and Y8Ag7Fe presents the most ductility among these alloy, while Ti and Ni alloying elements reduce the ductility of YAg alloy, especially, V transforms ductile into brittle for YAg alloy. In addition, both V and Ni can increase the hardness of YAg alloy, and Y8Ag7V is harder than Y8Ag7Ni.

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