Comparison of formation and evolution of radiation-induced defects in pure Ni and Ni-Co-Fe medium-entropy alloy

High-entropy alloys (HEAs) and medium-entropy alloys (MEAs) have attracted a great deal of attention for developing nuclear materials because of their excellent irradiation tolerance. Herein, formation and evolution of radiation-induced defects in NiCoFe MEA and pure Ni are investigated and compared using molecular dynamics simulation. It is observed that the defect recombination rate of ternary NiCoFe MEA is higher than that of pure Ni, which is mainly because, in the process of cascade collision, the energy dissipated through atom displacement decreases with increasing the chemical disorder. Consequently, the heat peak phase lasts longer, and the recombination time of the radiation defects (interstitial atoms and vacancies) is likewise longer, with fewer deleterious defects. Moreover, by studying the formation and evolution of dislocation loops in Ni-Co-Fe alloys and Ni, it is found that the stacking fault energy in Ni-Co-Fe decreases as the elemental composition increases, facilitating the formation of ideal stacking fault tetrahedron structures. Hence, these findings shed new light on studying the formation and evolution of radiation-induced defects in MEAs.     

磁耦合效应对半无限超晶格中表面电子态的影响

在有效质量近似理论下，采用有效垒高方法，研究了在沿超晶格生长方向加一有限磁场时磁耦合效应对半无限半导体超晶格中表面电子态的影响.当考虑超晶格中阱层和垒层之间电子有效质量的差别时，沿超晶格生长方向的磁场将导致磁耦合效应的出现.研究结果表明，磁耦合效应不仅引起表面电子能级的量子化，而且表面电子能级的大小及其在表面附近的局域程度也依赖于磁场的大小和朗道指数.此外，研究表明布洛赫波数的虚部可以作为一个衡量表面电子态局域程度的物理量. 关键词： 超晶格中的电子态 表面态 磁场     

O在Au(111)表面吸附的密度泛函理论研究

应用密度泛函理论，本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度，给出了覆盖度从0.11ML到1.0ML的范围内，O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位，O在fcc洞位的吸附能对覆盖度比较敏感，其值随着覆盖度的增加而减小；O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系，原因是Au表面电子向O偏移，形成表面偶极子；O—Au的相互作用形成成键态和反键态，且反键态都被占据，造成O—Au键很弱，O吸附能较小. 关键词： 表面吸附 Au(111)表面 密度泛函理论 电子特性     

Bloch定理与散射平面波的干涉

从波动学的角度分析空晶格模型中的自由电子在周期性晶体势微扰作用下转变为晶体中Bloch电子的过程,揭示出了这一过程的物理实质,结果表明,在晶体势微扰作用下,代表空晶格模型中自由电子定态波函数的行进平面波在晶体内各点处产生了各种许可波矢的散射平面波,Bloch定理是晶体微观结构的平移对称性（即周期性）使得这些散射平面波产生干涉的结果。     

二元合金表面偏析的Monte Carlo方法模拟

详细介绍了二元合金表面偏析的Monte Carlo模拟方法,并应用改进的分析型嵌入原子模型结合Monte Carlo方法模拟研究了Pd-Au合金表面成分及其剖面成分分布,发现Au在表面偏析,并同已有实验结果进行了比较.     

Strain and interfacial engineering to accelerate hydrogen evolution reaction of two-dimensional phosphorus carbide

Hydrogen,regarded as a promising energy carrier to alleviate the current energy crisis,can be generated from hydrogen evolution reaction(HER),whereas its efficiency is impeded by the activity of catalysts.Herein,effective strategies,such as strain and interfacial engineering,are imposed to tune the catalysis performance of novel two-dimensional(2D)phosphorus carbide(PC)layers using first-principle calculations.The findings show that P site in pristine monolayer PC(ML-PC)exhibits higher HER performance than C site.Intriguingly,constructing bilayer PC sheet(BL-PC)can change the coordinate configuration of P atom to form 3-coordination-P atom(3-co-P)and 4-coordination-P atom(4-co-P),and the original activity of 3-co-P site is higher than the 4-co-P site.When an external compressive strain is applied,the activity of the 4-co-P site is enhanced whereas the external strain can barely affect that of 3-co-P site.Interestingly,the graphene substrate enhances the overall activity of the BL-PC because the graphene substrate optimizes the?GH*value of 4-co-P site,although it can barely affect the HER activity of 3-co-P site and ML-PC.The desirable properties render 2 D PC-based material promising candidates for HER catalysts and shed light on the wide utilization in electrocatalysis.     

氢在Ni(511)台阶面的吸附与解离研究

应用EAM模型研究了氢在Ni(511)面的吸附和解离.首先计算了单个氢原子在Ni(511)面上的吸附能、吸附键长及吸附高度,发现氢在Ni(511)面上有三种相对稳定的吸附位,即台阶棱上的二重桥位B、台阶面上的三重洞位H3′以及平台面上的四重洞位H1和H2.与Ni(001)低指数面相比,明显的增加了台阶棱上的二重桥位B以及台阶面上的三重洞位H3′,并且H1位的吸附性也有所增强,说明台阶的存在影响了氢在Ni(511)表面的吸附性,使台阶附近的吸附位增多且吸附性增强;然后计算了氢分子在台阶表面上解离吸附时的活化势垒、吸附能、氢镍之间键长及氢氢之间的距离,计算结果表明台阶底部更易于使氢分子解离,台阶附近是氢吸附和解离的活性部位.     

HT-7装置液态锂限制器实验中锂的腐蚀与沉积特性的研究

在磁约束聚变等离子体装置中, 面对等离子体的第一壁将直接影响高温等离子体性能及第一壁寿命, 具有表面自我修复的、能有效抑制边界粒子再循环的液态金属锂第一壁越来越被重视, 其中液态锂第一壁与等离子体相互作用的研究尤其重要. 本文研究了HT-7装置液态锂限制器实验中锂的表面腐蚀及在装置内沉积特性、及其对等离子体性能影响. 实验表明, 当锂与等离子体相互作用较弱时, 锂以微弱的蒸发及溅射形式从表面腐蚀并进入等离子体, 表现为锂的线辐射有所增强, 等离子体内杂质水平降低, 氢再循环降低, 有利于等离子体约束性能提高; 当锂与等离子体间的相互作用比较强时, 锂主要以锂滴形式直接进入等离子体, 引起锂的辐射爆发, 最终引发等离子体放电破裂. 通过对锂斑及样品的分析发现, 锂主要沉积在限制器周围, 并且在低场侧及沿着等离子体电流方向沉积居多, 表现为极向和环向分布不均匀, 这也导致边界粒子再循环分布的不均匀. 这些实验为研究液态锂第一壁与等离子体相互作用, 分析液态锂第一壁在托卡马克装置上应用具有重要参考意义.     

液态锂在铜的微通道中的流动行为

本文采用分子动力学方法模拟了液态锂在铜的微通道内的流动行为. 通过构建铜(111), (100)和(110)晶面的微通道内壁, 研究了液态锂在流固界面上的微观结构以及在铜微通道中的流动速度分布情况, 并探讨了微通道尺寸对液态锂流动行为的影响. 研究结果表明铜微通道内的液态锂在靠近铜固体壁附近区域呈有序的层状结构分布, 并受铜内壁晶面微观结构的影响. 铜(111)和(100)面内壁附近的液态锂有序层分布结构更明显. 外驱力作用下的液态锂在微通道内的流动速度呈抛物线分布, 流固界面和流动方向对液态锂的流动速度都会产生影响. 液态锂在铜(111)面内壁上流动的速度最大, 且出现了速度滑移; 在铜(110)面内壁上流动速度最小. 通过对不同尺寸的微通道内液态锂流动行为的研究, 发现流动速度的大小随着微通道尺寸的增加而增大, 且最大速度与微通道尺寸呈二次函数关系, 与有关理论计算结果符合得很好.     

Molecular dynamics simulation of surface melting behaviours of the V（110） plane

The modified analytic embedded-atom method and molecular dynamics simulations are applied to the investigation of the surface premelting and melting behaviours of the V（110） plane by calculating the interlayer relaxation, the layer structure factor and atomic snapshots in this paper. The results obtained indicate that the premelting phenomenon occurs on the V（110） surface at about 1800K and then a liquid-like layer, which approximately keeps the same thickness up to 2020K, emerges on it. We discover that the temperature 2020K the V（110） surface starts to melt and is in a completely disordered state at the temperature of 2140K under the melting point for the bulk vanadium.