NUCLEAR TECHNIQUES, Volume. 47, Issue 10, 100001(2024)
Research status of density functional theory in corrosion of reactor alloy materials
Figures & Tables(8)
Fig. 1. Number of articles published by mainstream DFT computing software (The data are obtained from Google Scholar)
Fig. 2. Common adsorption sites on Zr crystal (0001) surface (color online)
Fig. 3. Positions of O and H atoms in octahedral interstitials (color online)
Fig. 4. Common defects on Zr crystal (0001) surface (color online)
Table 1. Introduction to software based on DFT
View tableView in ArticleTable 1. Introduction to software based on DFT
软件名称Name 使用许可License 平面波为基础Plane-waves basis sets VASP 商业化软件a Commercial software a Quantum Espresso 基于GPL协议使用Based on GPL CASTEP 商业化软件b Commercial softwareb ABINIT 基于GPL协议使用Based on GPL CP2Kd 基于GPL协议使用Based on GPL CPMD 免费使用Free ONETEP 商业化软件Commercial software BigDFT 基于GPL协议使用Based on GPL DS-PAW 商业化软件Commercial software 原子轨道线性组合为基础Atom-centered basis sets Gaussian 商业化软件Commercial software GAMESS 免费使用Free Molpro 商业化软件Commercial software SIESTA 免费使用c Freec Turbomole 商业化软件Commercial software ORCA 免费使用Free CRYSTAL 商业化软件b Commercial softwareb Q-Chem 商业化软件Commercial software FHI-aims 商业化软件Commercial software 实空间格点为基础Real-space grids Octopus 基于GPL协议使用Based on GPL GPAWe 基于GPL协议使用Based on GPL 线性缀加平面波Linearized augmented plane wave WIEN2k 商业化软件Commercial software exciting 基于GPL协议使用Based on GPL FLEUR 免费使用Free
Table 2. Literature on DFT calculations of corrosion of reactor alloy material in water-cooled reactor environment
View tableView in ArticleTable 2. Literature on DFT calculations of corrosion of reactor alloy material in water-cooled reactor environment
研究机构
Research institution
第一作者
First author
主要内容Research content 年份
Year
Hunan University Liu Z 氧在Zr(10
1)表面的吸附行为[ 17 ]Adsorption behavior of oxygen on Zr(10
1) surface 2021 Capital Normal
University
Wang F 氧在Zr(0001)晶面的吸附过程[
18 ]Adsorption behavior of oxygen on Zr(0001) surface
2008 Shanghai
University
Zhang H 氧在低米勒指数锆表面的吸附规律[
19 ]Adsorption of oxygen on zirconium surface with low Miller index
2018 University of
Oxford
Nicholls R J 锆金属/氧化物界面处发现的锆亚氧化物相的结构[
20 ]Structure of the zirconium oxide phase found at the zirconium metal/oxide interface
2013 Kim Il Sung
University
Jong J Y 锆对腐蚀过程中产生的氢和水中共存氢的吸附作用[
21 ] Adsorption of zirconiumto hydrogen produced during corrosion and hydrogen co-existing in water
2023 Idaho National
Laboratory
Glazoff M V 氧化锆在氢吸收扩散中的作用[
22 ]The role of zirconia in hydrogen absorption and diffusion
2014 Université
Paris-Saclay
Haurat E 单斜氧化锆中氢的扩散行为[
23 ]Hydrogen diffusion behavior in monoclinic zirconia
2022 Hunan
University
Feng M 六方密排堆积锆（hcp-Zr）中杂质-氢的相互作用[
24 ]Impurity - hydrogen interaction in hcp-Zr
2020 Xi'an Jiaotong
University
Liu S M 氢化物在锆基体中沉淀的过程[
25 ]The process of precipitation of hydride in zirconium matrix
2022 Institute of Applied
Physics and Computational Mathematics
Zhu X Y ZrHx的热力学性质(x = 0.5,1,1.5,2)[
26 ]Thermodynamic properties of ZrHx (x = 0.5,1,1.5,2)
2018 University of
Tokyo
Udagawa Y 锆与氢化物断裂性能的对比[
27 ]Comparison of fracture properties of zirconium and hydride
2010 Malmo University Olsson P A 氢填充空位对锆力学性能的影响[
28 ]Effect of hydrogen filling vacancy on mechanical properties of zirconium
2015 Universite´ de Lille Legris A 碘在锆基面与棱柱面的吸附行为[
29 ]Adsorption behavior of iodine on zirconium base and prismatic surface
2005 Imperial College
London
Podgurschi V 施加静水压力(-2% ~ +3%)条件下，碘和氧与锆基体和表面的相互作用[
30 ]Interaction of iodine and oxygen with zirconium substrate and surface
under hydrostatic pressure (-2% ~ +3%)
2022 State Power Investment Corporation
Research Institute
Tu R 锆中复合碘缺陷的形成能、扩散势垒和振动频率[
31 ] Formation energy,diffusion barrier and vibration frequency of complex iodine defects in zirconium
2018 Los Alamos
National Lab
Rossi M L 不同的PBE赝势在计算多种碘化锆产物时误差的对比[ 32 ] Error comparison of different PBE pseudopotentivities in calculation of various zirconium iodide products2013 Los Alamos
National Lab
Rossi M L ISCC期间碘-氧-锆的反应过程[
33 ]Iodine-oxygen-zirconium reaction process during ISCC
2015 North Carolina
State University
Rák 奥氏体不锈钢(304\\316)的表面能[
34 ]Surface energy of austenitic stainless steels (304\\316)
2017 City University
of Hong Kong
Wei J 水在FeCrAl(110)表面吸附的结构[
35 ]Atomic structure of water adsorption process on FeCrAl(110) surface
2019 Sun Yat-Sen
University
Li X J 氢在Fe(100)和FeCrAl(100)表面的吸附[
36 ]Hydrogen adsorption on Fe(100) and FeCrAl(100) surface
2021 Sun Yat-Sen
University
Li X J Fe、Cr、Al和FeCrAl晶体(110)表面上氢原子的吸附行为[
37 ] Adsorptionbehavior of hydrogen atoms on (110) surfaces of Fe, Cr, Al and FeCrAl
2022 Anhui University Liu Z FeΣ3 <110> (111)和Σ5 <001> (310)晶界中氧的特性[
38 ] Properties ofoxygen in grain boundaries of Fe Σ3 <110> (111) and Σ5 <001> (310)
2021
Table 3. Literature on DFT calculations of corrosion of reactor alloy material in liquid-metal environment
View tableView in ArticleTable 3. Literature on DFT calculations of corrosion of reactor alloy material in liquid-metal environment
研究机构
Research institution
第一作者
First author
主要内容
Research content
年份
Year
Seoul National University Gil J 氧在液态Na中的溶解焓[ 45 ] Enthalpy of dissolution of oxygen in liquid sodium2020 Japan Atomic
Energy Agency
Kikuchi S 水分子在液态Na表面的反应过程[
46 ]Reaction of water molecules on the surface of liquid sodium
2012 POSTECH, Republic
of Korea
Kim S J 钠在Ti(0001)表面的吸附[
47 ]Adsorption of sodium on Ti(0001) surface
2015 Ohio State University Li X 液体钠中掺杂镧系元素的影响[ 48 ] Effect of lanthanide doped in liquid sodium2017 Ohio State University Samin A 1 000 K温度下液态钠中铈的性质[
49 ]The properties of cerium in liquid sodium at 1 000 K
2015 Sichuan University Long X 铅和铋原子在Fe(111)表面的相互作用[
50 ]Interaction of Lead and bismuth on Fe(111) surface
2022 Institute of Solid State Physics, Chinese Academy of Sciences Song C LBE与Fe(100)表面的相互作用[
51 ]Interaction of LBE on Fe(100) surface
2014 Sichuan University Li Y F LBE原子与Fe(111)粗糙表面的相互作用[
52 ]Interaction of LBE atoms with rough Fe(111) surface
2023 Sun Yat-Sen University Liu T LBE在铁素体钢晶界处的腐蚀机理及合金元素的影响[
53 ] Corrosion mechanismof LBE at the grain boundary of ferritic steel and influence of alloying elements
2022 Sun Yat-Sen University Liu T Fe和Fe3O4表面对LBE腐蚀的敏感性[
54 ] Corrosion sensitivity of Fe andFe3O4 surfaces to LBE
2023 Sichuan University Zhou R 含氧LBE与含合金元素的Fe表面的腐蚀行为[
55 ] Corrosion behavior ofoxygen-containing LBE and Fe surface with alloying element
2023 Chinese Academy
of Sciences
Ding W 合金元素与氧在钢-LBE界面上的行为[
56 ]Behavior of alloying elements and oxygen at the steel-LBE interface
2019 Chinese Academy
of Sciences
Xu Y 锂在铁表面的吸附和铁向液态锂逃逸过程[
57 ] Adsorption of lithiumon the surface of iron and the escape of iron to liquid lithium
2019 Tiangong University Li Y 锂在bcc-Fe中扩散的性质[ 58 ] Properties of lithium diffusion in bcc-Fe2009
Table 4. Literature on DFT calculations of corrosion of reactor alloy material in molten-salt environment
View tableView in ArticleTable 4. Literature on DFT calculations of corrosion of reactor alloy material in molten-salt environment
研究机构
Research
institution
第一作者
First
author
主要内容
Research content
年份
Year
Shanghai Institute
of Applied Physics
Liu W G 含碲的镍基合金∑5(012)对称倾斜晶界的应力腐蚀开裂过程[
59 ]The process of Stress corrosion cracking of tellurium-containing Ni-base alloy ∑5(012)
symmetric inclined grain boundary
2014 Shanghai Institute
of Applied Physics
Liu W G 碲对含铌的Ni(111)表面和∑5(012)晶界的应力腐蚀开裂过程的影响[
60 ]Effect of tellurium on the stress corrosion cracking process of niobium-containing
Ni(111) surface and ∑5(012) grain boundary
2014 Shanghai Institute
of Applied Physics
Liu W G 多种元素对碲致应力腐蚀开裂的影响[
61 ]Effects of various elements on stress corrosion cracking induced by tellurium
2014 Shanghai Institute
of Applied Physics
Mi L 碲在镍基合金晶界处的分布和存在形式[62]
Distribution and existence forms of tellurium at the grain boundaries of nickel-based alloys
2019 Shanghai Institute
of Applied Physics
Ai H Ni-26W-6Cr合金和GH3535合金在800 ℃下在FLiNaK熔盐中的腐蚀行为[
63 ]Corrosion behavior of Ni-26W-6Cr alloy and GH3535 alloy in FLiNaK molten salt at 800 ℃
2019 University of
California
Winner N 三种氟化物在添加和不添加Cr时的结构[
64 ]Structure of three fluorides with and without Cr
2021 Massachusetts
Institute of
Technology
Li Q J NaCl-CrCl3的结构与化学性质[
65 ]Structure and chemical properties of NaCl-CrCl3
2021 Georgia Institute
of Technology
Hanson K 镍与KCl-MgCl2共晶盐的反应[
66 ]Reaction of nickel with KCl-MgCl2 eutectic salt
2022 Wright-Patterson Air Force Base Tyler D Ni70W20Nb10在氯化物熔盐的早期溶解行为[
67 ]Early dissolution behavior of Ni70W20Nb10 in chloride molten salt
2023
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Chuankai SHEN, Baoliang ZHANG, Wenguan LIU, Hanzi ZHANG, Menghe TU, Bin LONG, Hui WANG. Research status of density functional theory in corrosion of reactor alloy materials[J]. NUCLEAR TECHNIQUES, 2024, 47(10): 100001
Paper Information
Category: INVITED REVIEW
Received: Oct. 20, 2023
Accepted: --
Published Online: Dec. 13, 2024
The Author Email: ZHANG Baoliang (ZHANGBaoliang), LIU Wenguan (LIUWenguan)
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