scholarly journals Depth dependence of vacancy formation energy at (100), (110), and (111) Al surfaces: A first-principles study

2016 ◽  
Vol 93 (8) ◽  
Author(s):  
S. S. Gupta ◽  
M. A. van Huis ◽  
M. Dijkstra ◽  
M. H. F. Sluiter
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Depth Dependence ◽  
First Principles Study

Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations

2021 ◽  
Vol 23 (36) ◽  
pp. 20444-20452
Author(s):  
Lihong Zhang ◽  
Shunqing Wu ◽  
Jianwei Shuai ◽  
Zhufeng Hou ◽  
Zizhong Zhu
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Temperature And Pressure

The oxygen vacancy (left panel) and the vacancy formation energy as a function of temperature and pressure (right panel).

scholarly journals A First-Principles Study on Na and O Adsorption Behaviors on Mo (110) Surface

Metals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1322
Author(s):  
Qingqing Zeng ◽  
Zhixiao Liu ◽  
Wenfeng Liang ◽  
Mingyang Ma ◽  
Huiqiu Deng
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Co Adsorption ◽  
Heat Pipes ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Liquid Sodium ◽  
Corrosion Mechanism ◽  
Oxygen Impurity ◽  
Surface Vacancy

Molybdenum-rhenium alloys are usually used as the wall materials for high-temperature heat pipes using liquid sodium as heat-transfer medium. The corrosion of Mo in liquid Na is a key challenge for heat pipes. In addition, oxygen impurity also plays an important role in affecting the alloy resistance to Na liquid. In this article, the adsorption and diffusion behaviors of Na atom on Mo (110) surface are theoretically studied using first-principles approach, and the effects of alloy Re and impurity O atoms are investigated. The result shows that the Re alloy atom can strengthen the attractive interactions between Na/O and the Mo substrate, and the existence of Na or O atom on the Mo surface can slower down the Na diffusion by increasing diffusion barrier. The surface vacancy formation energy is also calculated. For the Mo (110) surface, the Na/O co-adsorption can lead to a low vacancy formation energy of 0.47 eV, which indicates the dissolution of Mo is a potential corrosion mechanism in the liquid Na environment with O impurities. It is worth noting that Re substitution atom can protect the Mo surface by increasing the vacancy formation energy to 1.06 eV.

scholarly journals First-principles calculations of the vacancy formation energy in transition and noble metals

1999 ◽  
Vol 59 (18) ◽  
pp. 11693-11703 ◽  
Author(s):  
P. A. Korzhavyi ◽  
I. A. Abrikosov ◽  
B. Johansson ◽  
A. V. Ruban ◽  
H. L. Skriver
Keyword(s):  
First Principles ◽  
Noble Metals ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
First Principles Calculations

scholarly journals Взаимное влияние водорода и вакансий в alpha-цирконии на энергетику их взаимодействия с металлом

2018 ◽  
Vol 60 (1) ◽  
pp. 13
Author(s):  
Л.А. Святкин ◽  
Ю.М. Коротеев ◽  
И.П. Чернов
Keyword(s):  
Binding Energy ◽  
Interaction Energy ◽  
First Principles ◽  
Metal Binding ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Metal Lattice ◽  
Metal Metal

AbstractWe presents a first-principles investigation on the interaction energy of hydrogen and vacancies with α-zirconium. It is established that the presence of vacancies in zirconium increases the hydrogen–metal binding energy; the presence of hydrogen in the zirconium lattice reduces the vacancy formation energy. It is shown that hydrogen and vacancies in zirconium form complexes that considerably distort the metal lattice. The increase in the covalency degree of the metal–metal and hydrogen–metal bounds is observed in the vicinity of these complexes.

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