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.

Interactions between alloy elements and oxygen at the steel–liquid LBE interface determined from first-principles molecular dynamics simulations

2019 ◽  
Vol 21 (46) ◽  
pp. 25735-25742
Author(s):  
Wenyi Ding ◽  
Zhizhong Jiang ◽  
Jingping Xin ◽  
Min Zhang ◽  
Mingjie Zheng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
High Potential ◽  
Lead Alloy ◽  
Fast Reactors ◽  
Nuclear Systems ◽  
Lead Bismuth Eutectic ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

Lead bismuth eutectic (LBE) alloy shows high potential for application in advanced nuclear systems such as lead-alloy-cooled fast reactors.

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.

Sign in / Sign up

Export Citation Format

Share Document