Solution enthalpy calculation for impurity in liquid metal by first-principles calculations: A benchmark test for oxygen impurity in liquid sodium

2020 ◽  
Vol 152 (15) ◽  
pp. 154503
Author(s):  
Junhyoung Gil ◽  
Takuji Oda
Keyword(s):  
Liquid Metal ◽  
First Principles ◽  
Liquid Sodium ◽  
Oxygen Impurity ◽  
First Principles Calculations ◽  
Benchmark Test ◽  
Solution Enthalpy

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.

Solubility of Hydrogen and Vacancy Concentration in Nickel from First Principles Calculations

MRS Advances ◽  
2016 ◽  
Vol 1 (24) ◽  
pp. 1785-1790 ◽  
Author(s):  
Arnaud Metsue ◽  
Abdelali Oudriss ◽  
Xavier Feaugas
Keyword(s):  
Experimental Data ◽  
Melting Point ◽  
Single Crystals ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Vacancy Concentration ◽  
First Principles Calculations ◽  
Solution Enthalpy ◽  
Enthalpy And Entropy ◽  
Good Agreement

ABSTRACTThe hydrogen solubility and the vacancy concentration in Ni single crystals at thermal equilibrium with a H2 gas have been determined from a combination of first principles calculations and statistical mechanics up to the melting point. We show that the H solubility increases and the vacancy formation is promoted at high PH2. The apparent solution enthalpy and entropy are extracted from the fit of the solubility with the Sieverts’s law. We show that our results are in good agreement with previous experimental data at PH2=1 bar. The vacancy concentration increases with PH2 whatever the temperature but the effect of H is more significant at low temperature. However, the vacancy concentration and the H solubility in single crystals remain small and a comparison with the experimental data on polycrystals indicates that the grain boundaries may play the most important source of superabundant vacancies and preferential sites for H incorporation.

Correction methods for first-principles calculations of the solution enthalpy of gases and compounds in liquid metals

2021 ◽  
Author(s):  
Junhyoung Gil ◽  
Takuji Oda
Keyword(s):  
Flexible Electronics ◽  
First Principles ◽  
Density Functional ◽  
Liquid Metals ◽  
First Principles Calculations ◽  
Calculation Methods ◽  
Accurate Calculation ◽  
Functional Theory ◽  
Solution Enthalpy ◽  
Wide Range

Liquid metals (LMs) have a wide range of engineering applications, such as in coolants, batteries, and flexible electronics. While accurate calculation methods for thermodynamic properties based on density functional theory...

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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