Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations

2015 ◽  
Vol 119 (34) ◽  
pp. 19642-19653 ◽  
Author(s):  
Kyoungjin Lee ◽  
Mengyao Yuan ◽  
Jennifer Wilcox
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Hydrogen Solubility ◽  
First Principles Calculations ◽  
Solubility Predictions

First-Principles Investigations of Hydrogen and Fluorine on Silicon Surfaces

1992 ◽  
Vol 259 ◽  
Author(s):  
Chris G. Van De Walle
Keyword(s):  
First Principles ◽  
Etch Rate ◽  
State Of The Art ◽  
Interstitial Impurity ◽  
Silicon Surfaces ◽  
Hydrogen Solubility ◽  
First Principles Calculations ◽  
Energy Diagram

ABSTRACTState-of-the-art first-principles calculations allow detailed studies of the mechanisms by which hydrogen and fluorine interact with silicon. The results for hydrogen are presented in the form of an energy diagram which includes many different configurations. The theoretical values allow a discussion of issues such as hydrogen solubility, and desorption from a Si surface. For fluorine, we investigate the behavior as an interstitial impurity in the bulk, as well as Si-F interactions at or near the surface. A study of the insertion of F atoms into Si-Si bonds elucidates the microscopic mechanisms of etching, and the dependence of etch rate on doping. Thermodynamic aspects of HF etching are briefly discussed.

Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

2018 ◽  
Vol 439 ◽  
pp. 1158-1162 ◽  
Author(s):  
X.B. Yuan ◽  
Y.L. Tian ◽  
X.W. Zhao ◽  
W.W. Yue ◽  
G.C. Hu ◽  
...  
Keyword(s):  
Transition Metals ◽  
Spin Polarization ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

Materials ◽  
2019 ◽  
Vol 12 (18) ◽  
pp. 2932
Author(s):  
Jianhong Dai ◽  
Dongye He ◽  
Yan Song
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Bulk Modulus ◽  
Critical Point ◽  
First Principles ◽  
Cohesive Energy ◽  
First Principles Calculations ◽  
Structure Parameter ◽  
Valence Transition ◽  
Pure Metals

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; ebcp; cohesive energy; Ecoh; bulk modulus; B; and, atomic volume; V. 44 pure metals, including the s valence (alkali), p valence (groups III to V), and d valence (transition) metals were selected. In the present work, the electronic structure parameter ebcp has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between ebcp and equilibrium properties (V; Ecoh; and B) are established. It is easy to estimate the equilibrium properties (Ecoh; V, and B) of pure metals through proposed formulas. The relationships that were derived in the present work might provide a method to study the intrinsic mechanisms of the equilibrium properties of alloys and to develop new alloys.

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