scholarly journals First-principles solubilities of alkali and alkaline-earth metals in Mg-B alloys

2009 ◽  
Vol 79 (13) ◽  
Author(s):  
Roman V. Chepulskii ◽  
Stefano Curtarolo
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Alkaline Earth Metals

Promoting alkali and alkaline-earth metals on MgO for enhancing CO2capture by first-principles calculations

2014 ◽  
Vol 16 (45) ◽  
pp. 24818-24823 ◽  
Author(s):  
Kiwoong Kim ◽  
Jeong Woo Han ◽  
Kwang Soon Lee ◽  
Won Bo Lee
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
First Principles Calculations

Among 9 alkali and alkaline-earth metal promoters, Li, Ca, and Sr were identified as adequate promoters.

scholarly journals A First-Principles-Based Potential for the Description of Alkaline Earth Metals

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Johannes M. Dieterich ◽  
Sebastian Gerke ◽  
Ricardo A. Mata
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Relativistic Effects ◽  
Alkaline Earth Metals ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Energy Landscapes ◽  
Atom Clusters ◽  
Basic Set ◽  
Reference Potential

We present a set of Gupta potentials fitted against highest-level ab initio data for interactions of the alkaline earth metals: beryllium, magnesium, and calcium. Reference potential energy curves have been computed for both pure and mixed dimers with the coupled cluster method including corrections for basic set incompleteness and relativistic effects. To demonstrate their usability for the efficient description of high-dimensional complex energy landscapes, the obtained potentials have been used for the global optimization of 38- and 42-atom clusters. Both pure and mixed compositions (binary and ternary clusters) were investigated. Distinctive trends in the structure of the latter are discussed.

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