Ab initio and empirical approaches to the thermodynamics of transition metals, with an application to tungsten

1989 ◽  
Vol 159 (1) ◽  
pp. 39-42
Author(s):  
Göran Grimvall
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Empirical Approaches

scholarly journals Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021 ◽  
Vol 125 (7) ◽  
pp. 4267-4276
Author(s):  
William Lafargue-Dit-Hauret ◽  
Camille Latouche ◽  
Stéphane Jobic
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Host Lattice ◽  
Redox Potentials ◽  
Ab Initio Prediction

Ti and Zr Transition Metals Effect in the D03 Fe3Al by Ab Initio Study Approach

2014 ◽  
Vol 783-786 ◽  
pp. 1640-1645
Author(s):  
Jean Marc Raulot ◽  
S. Chentouf ◽  
T. Grosdidier ◽  
Hafid Aourag
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Effect Of Temperature ◽  
Site Preference ◽  
Functional Theory ◽  
Study Approach

The effect of the Ti and Zr transition metals on the D03-Fe3Al intermetallic compounds has been investigated by means of ab initio Pseudo Potentials numerical simulations based on Density Functional Theory. Two main issues will be addressed the understanding of the role of these two transition metals in terms of stability of the bulk at the light of their site preference in the D03-Fe3Al structure the behaviour of Ti and Zr transition metals in the sigma 5 (310) [001] grain boundary and their effect on the structural stability of this interface. An important issue when studying these aspects is to take into accounts the effect of temperature. This requires a molecular dynamics treatment of the atoms in the supercell. The technique known as ab initio molecular dynamics (AIMD) solves these problems by combining ‘on the fly’ electronic structure calculations with finite temperature dynamics. Thus, our study was conducted both using the conventional static ab initio calculations (0K) as well as by taking into account the effect of temperature (Ab Initio Molecular Dynamics).

Electronic Energy and Short-Range Order in Binary Alloys

1982 ◽  
Vol 19 ◽  
Author(s):  
Mark O. Robbins ◽  
L.M. Falicov
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Ab Initio ◽  
Model Calculation ◽  
Entire Range ◽  
Short Range ◽  
Short Range Order ◽  
Binary Alloys ◽  
Electronic Energy ◽  
Range Order

ABSTRACTAn electronic theory for the total energy of binary alloys is presented. It treats the entire range of concentration and short-range order. The method in not ab initio, but requires only information about the pure elemental constituents of the alloy. Results for two very different metal series, monovalent metals and 4-d transition metals, are calculated and compared to experiment and other models. The model calculation allows us to examine the physical basis for experimental trends.

scholarly journals Ab initio study of transition metals impurities and stability of complexes in germanium (Ge)

2018 ◽  
Vol 20 (2) ◽  
pp. 433
Author(s):  
E Igumbor ◽  
E Omotoso ◽  
A.A. Khaleed ◽  
B.A. Taleatu
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Stability Of Complexes

scholarly journals Ab initio study of the adsorption of 3d transition metals on Ni(100) surface

2020 ◽  
Vol 2 (4) ◽  
Author(s):  
Mohammad Obeid ◽  
Ihsan Erikat ◽  
Bothina Hamad ◽  
Jamil Khalifeh
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Ab Initio Study
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