Chemical states of 3d transition metal impurities in a liquid lead–bismuth eutectic analyzed using first principles calculations

2017 ◽  
Vol 19 (15) ◽  
pp. 9945-9956 ◽  
Author(s):  
Jeong-Hwan Han ◽  
Takuji Oda
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Liquid Lead ◽  
First Principles Calculations ◽  
Metal Impurities ◽  
Transition Metal Impurities ◽  
Chemical States ◽  
Lead Bismuth Eutectic

Interactions of 4s and 3d orbitals with the 6p band largely determine the chemical states of 3d transition-metal impurities in a liquid LBE.

First-Principles Calculations on Σ3 Grain Boundary Transition Metal Impurities in Multicrystalline Silicon

2010 ◽  
Vol 49 (4) ◽  
pp. 04DP02 ◽  
Author(s):  
Ambigapathy Suvitha ◽  
Natarajan Sathiyamoorthy Venkataramanan ◽  
Ryoji Sahara ◽  
Hiroshi Mizuseki ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Transition Metal ◽  
Grain Boundary ◽  
First Principles ◽  
Multicrystalline Silicon ◽  
First Principles Calculations ◽  
Metal Impurities ◽  
Transition Metal Impurities

Structural and chemical analysis of second-row impurities in liquid lead–bismuth eutectic by first-principles molecular dynamics

2018 ◽  
Vol 20 (48) ◽  
pp. 30480-30491 ◽  
Author(s):  
Junhyoung Gil ◽  
Takuji Oda
Keyword(s):  
Molecular Dynamics ◽  
Chemical Analysis ◽  
First Principles ◽  
Liquid Lead ◽  
Chemical States ◽  
Lead Bismuth Eutectic ◽  
First Principles Molecular Dynamics

The structural and chemical states of the second-row impurities in liquid lead–bismuth eutectic (LBE) are studied by first-principles molecular dynamics.

Chemical origin of differences in steel corrosion behaviors of s-electron and p-electron liquid metals by first-principles calculation

2019 ◽  
Vol 21 (46) ◽  
pp. 25916-25924
Author(s):  
Jeong-Hwan Han ◽  
Takuji Oda
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Liquid Metals ◽  
Steel Corrosion ◽  
First Principles Calculation ◽  
Metal Impurities ◽  
Transition Metal Impurities ◽  
Corrosion Behaviors

The 4s and 3d orbitals of 3d transition metal impurities interact weakly and strongly with s-band of liquid Na and the p-band of liquid LBE, respectively. The findings explain why steel is corroded differently between s- and p-electron LMs.

scholarly journals First-principles study of transition metal impurities in Si

2008 ◽  
Vol 77 (15) ◽  
Author(s):  
Z. Z. Zhang ◽  
B. Partoens ◽  
Kai Chang ◽  
F. M. Peeters
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Impurities ◽  
First Principles Study ◽  
Transition Metal Impurities
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