Doping and adsorption mechanism of modifying the eutectic Mg2Si phase in magnesium alloys with rare earth elements: A first-principles study

2020 ◽  
Vol 503 ◽  
pp. 144331 ◽  
Author(s):  
Wen-Duo Han ◽  
Yao-Hui Li ◽  
Xun-Du Li ◽  
Jia Dai ◽  
Ke Li
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
Magnesium Alloys ◽  
First Principles ◽  
Adsorption Mechanism ◽  
Mg2si Phase ◽  
First Principles Study

Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study

2018 ◽  
Vol 112 ◽  
pp. 153-157 ◽  
Author(s):  
Haiyan Wang ◽  
Xueyun Gao ◽  
Huiping Ren ◽  
Shuming Chen ◽  
Zhaofeng Yao
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
First Principles ◽  
Diffusion Coefficients ◽  
First Principles Study

A first-principles study of B2 NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu

2013 ◽  
Vol 22 (2) ◽  
pp. 027102 ◽  
Author(s):  
Jun-Qi He ◽  
You Wang ◽  
Mu-Fu Yan ◽  
Zhao-Yi Pan ◽  
Li-Xin Guo
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
First Principles ◽  
First Principles Study

First principles study on hydrogen doping induced metal-to-insulator transition in rare earth nickelates RNiO3 (R = Pr, Nd, Sm, Eu, Gd, Tb, Dy, Yb)

2020 ◽  
Vol 22 (13) ◽  
pp. 6888-6895 ◽  
Author(s):  
Pilsun Yoo ◽  
Peilin Liao
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
First Principles ◽  
Electronic Structures ◽  
Insulator Transition ◽  
Chemical Doping ◽  
First Principles Study ◽  
Hydrogen Doping ◽  
Metal To Insulator Transition

We report how the geometry and electronic structures for chemical doping induced metal-to-insulator transition in RNiO3 can be tailored by different rare-earth elements.

scholarly journals First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

2020 ◽  
Author(s):  
Julius Koettgen ◽  
Christopher Bartel ◽  
Jimmy-Xuan Shen ◽  
Kristin Persson ◽  
Gerbrand Ceder
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
First Principles ◽  
Activation Barrier ◽  
Migration Path ◽  
First Principles Study ◽  
Trivalent Rare Earth

Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations

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