乏燃料贮运用铝基碳化硼复合材料的屏蔽性能计算

采用蒙特卡罗方法, 利用MCNP程序计算了在中子能量为0.5–20 MeV, ²³⁵U核热中子裂变源条件下, 厚度为3–9 cm、碳化硼含量5%–15%的铝基碳化硼复合材料在空气、水、200–1400 ppm (1 ppm=10^-6) 硼酸溶液介质中的中子透射系数. 结果表明: B₄C/Al复合材料的透射系数随碳化硼含量和材料厚度的增加而减少, 随中子能量的升高而增大, 而硼酸浓度的改变对中子透射系数影响不大. B₄C/Al复合材料在水中比硼酸中更能发挥其屏蔽效果, 在空气中屏蔽特性显现出“反转”现象, 中子能量高于5 MeV时透射系数几乎没有变化. 在裂变源条件下的B₄C/Al复合材料中子透射系数均比稳定源20 MeV 低. 介质的中子屏蔽效果是硼酸溶液>水> 空气, 水介质的中子透射系数与介质厚度呈指数下降关系, 裂变源和稳定源条件下分别近似为e^-0.71x和e^-0.669x, x为厚度(cm). 关键词： 蒙特卡罗 乏燃料设备 中子吸收材料 4C/Al')" href="#">B₄C/Al     

反应堆235U裂变源辐射防护材料的优化设计

以热中子反应堆²³⁵U裂变源为辐射源,利用MCNP程序对其能谱进行模拟并研究其辐射防护,结果表明对²³⁵U裂变源所发射的能量高于3MeV的瞬发中子,重金属具有良好的屏蔽效果,而对于能量低于1MeV的中子,轻氢材料的防护效果更好;W/LiH,W/B₄C,TiH₂/W三种复合材料当质量比满足：W：LiH=19：1,W：B₄C=9：1,W：TiH₂=3：1时材料的屏蔽效果最佳;通过遗传算法结合MCNP模拟,得到W/TiH₂/B₄C,TiH₂/Cu/Gd,TiH₂/B₄C/Gd三种复合材料的最优组分配比,源每次裂变产生的粒子穿过这三种材料后在等效组织中造成的剂量当量率（10^-11Sv·h^-1）与材料厚度呈指数下降关系,三种材料分别可近似为1.071exp（-0.187 8x）,1.077exp（-0.166 2x）和1.608exp（-0.171 9x）,x为材料厚度（cm）.     

过渡金属硼碳化物TM_3B_3C和TM_4B_3C_2稳定性和性能的理论计算

在过渡金属轻元素化合物中,寻找新的硬质或者超硬材料是当前的一个研究热点.目前寻找范围多集中在过渡金属硼化物、碳化物和氮化物等二元体系,三元相的研究则相对较少.本文以已知Nb_3B_3C和Nb_4B_3C_2结构为模板,采用元素替代法构建了29种TM_3B_3C (TM为过渡金属元素)结构和29种TM_4B_3C_2结构,采用基于密度泛函理论的第一性原理计算方法,成功找到了热力学、动力学以及力学都稳定的Ta_3B_3C和Ta4B_3C2两种新相.结构搜索计算确认了这两相为全局能量最优结构.能带结构和态密度的计算显示这两相均为导体,导电性主要源于Ta原子的d电子.这两种新相的硬度大约为26 GPa,说明Ta_3B_3C和Ta_4B_3C_2属于高硬度材料,但不是超硬材料.     

放电等离子烧结原位合成LaxCe1-xB6化合物及性能研究

以LaH₂, CeH₂纳米粉和无定形B粉为原料, 通过放电等离子烧结原位合成法制备了单相、高致密度的La_xCe_1-xB₆稀土六硼化物. 系统研究了该系列化合物的晶体结构、表面织构、力学性能、电输运特性及热发射性能. 结果表明, 该方法制备出的样品致密度均高于96%, 维氏硬度最高值达到2310 kg/mm², 说明具有良好的力学性能. 热发射结果表明, 当阴极温度为1873 K, 外加电压为1 kV时, La_0.6Ce_0.4B₆的最大发射电流密度达到40.7 A/cm², 该值高于单纯LaB₆和CeB₆电流密度值. 因此, La_xCe_1-xB₆多元稀土六硼化物作为热阴极材料将有良好的应用前景. 关键词： 稀土六硼化物 阴极材料 热电子发射     

B2O3添加宝石级金刚石单晶的生长特性

利用温度梯度法, 在5.3-5.7 GPa压力、1200-1600 ℃的温度条件下, 将B₂O₃粉添加到FeNiMnCo+C合成体系内, 进行B₂O₃添加宝石级金刚石单晶的合成. 研究得到了FeNiMnCo触媒生长B₂O₃添加宝石级金刚石单晶的相图分布规律. 结果表明B₂O₃添加会使晶体生长的“V”形区上移和低温六面体单晶生长区间变宽. 通过晶体生长实验, 研究合成了不同形貌的B₂O₃添加宝石级金刚石单晶. 研究同时证实, B₂O₃的过量添加会对宝石级金刚石单晶生长带来不利影响. 当B₂O₃的添加量高于约3 wt‰、生长时间超过20 h时, 很难实现优质B₂O₃添加宝石级金刚石单晶的生长. 但B₂O₃的适量添加(不超过1 wt‰), 有助于提高低温板状六面体宝石级金刚石单晶的成品率. 通过对晶体生长速度的研究发现, B₂O₃的添加使得优质晶体的生长速度明显降低, 随着晶体生长时间的延长, B₂O₃添加剂对晶体生长的抑制作用会越发明显. 扫描电镜测试结果表明, 合成体系内B₂O₃添加剂的引入, 导致晶体表面的平整度明显下降.     

高压烧结镀Cr、Ti膜金刚石/铜复合材料热导率研究

 采用磁控溅射方法,在金刚石表面镀覆活性金属Cr膜和Ti膜,在高温高压下合成了镀活性金属膜金刚石/铜复合材料。实验发现,活性金属的加入增强了金刚石与铜界面间的结合强度,减少了界面热阻,提高了复合材料的热导率。复合材料热导率随着金刚石体积分数的增加而降低,随着金刚石的粒度增大而提高。这主要是由界面热阻引起的,可以通过增大金刚石粒度和改善界面状态来提高复合材料热导率。     

B$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;$lt;/sub$gt;Y($lt;i$gt;n$lt;/i$gt;=1–11)团簇的结构和电子性质

利用密度泛函理论TPSSh方法对B采用6-311+G(d), 对Y采用Lanl2dz相对论有效势基组, 研究了B_nY (n=1–11)团簇的平均结合能、二阶能量差分、最高分子占据轨道和最低空轨道之间的能级间隙、极化率和第一静态超极化率等物理化学性质. 结果表明, 随着尺寸的增大, B_nY (n=1–11)团簇的最低能量结构从平面逐步演变为立体结构. 随硼原子数n的增加, 团簇的平均结合能表明了较好的热力学稳定性, 有利于Y掺杂B团簇形成较大的块体材料.二阶能量差分表明基态B₃Y, B₅Y和B₇Y团簇较相邻团簇稳定. 能隙表明了基态B₃Y, B₅Y, B₇Y和B₉Y的化学稳定性较高. 综合说明B_nY (n=1–11)硼团簇中, 基态B₃Y, B₅Y和B₇Y具有较好的稳定性. 极化率表明基态B_nY团簇的电子结构随B原子的增加趋于紧凑, 第一静态超极化率表明基态B₅Y, B₄Y, B₃Y和B₆Y平面结构的团簇具有明显的非线性光学性质, 为寻找性能优异的非线性光学材料提供了一定的参考. 关键词： 密度泛函TPSSh方法 nY (n=1–')" href="#">B_nY (n=1– 11)团簇 几何结构 电子性质     

MC与$lt;i$gt;M$lt;/i$gt;$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;+1$lt;/sub$gt;$lt;i$gt;AC$lt;/i$gt;$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;$lt;/sub$gt;稳定性与电子特征的第一性原理研究

研究MC与M_n+1AC_n(M=Sc, Ti, V, Cr, Mn; A=Al, Si, P, S; n=1, 2, 3)结构的稳定性与电子特征有利于探究三元层状结构M_n+1AC_n稳定性的内在原因和设计新型M_n+1AC_n结构. 第一性原理计算研究表明, M-3d与C-2p轨道间的电子转移对MC与M_n+1AC_n 的形成焓有较大影响. 供电子能力较强的前过渡金属可以形成稳定的MC结构. 计算结果显示, MC结构是缺电子体系, 其趋向于与具有一定供电子能力的MA结构结合形成M_n+1AC_n. 与M₂PC和M₂SC 相比, M₂AlC和M₂SiC可以更为容易地被分离成二维 M₂C结构. 关键词： MAX相结构 第一性原理 电子结构 过渡金属碳化物     

气冷微型堆可燃毒物研究北大核心CSCD

为分析气冷微型堆可燃毒物布置策略,分别建立长寿期(15 MW-20 a)、短寿期(5 MW-1 a)、较长寿期(5 MW-3~10 a)不换料堆芯模型,利用通用蒙卡程序,研究气冷堆中常用可燃毒物核素种类、可燃毒物布置方案对堆芯反应性、寿期等特性的影响。研究结果表明:长寿期堆芯中,整体型Er2O3可以有效控制堆芯剩余反应性,但在寿期末会造成一定的反应性惩罚;整体型B4C可以较好地控制堆芯剩余反应性,并在寿期末几乎不会造成反应性惩罚,通过分区布置还可以优化功率分布;分离型B4C可以使燃耗特性曲线在寿期初和寿期中变化很平坦。短寿期堆芯中,分离型Gd2O3毒物棒可以很好地控制剩余反应性且不会缩短堆芯寿期;常见的B4C布置方式并不合适,但B4C弥散在堆芯石墨内可以起到较好的毒物效果。较长寿期堆芯中,分离型Gd2O3毒物棒不仅可以有效控制剩余反应性,还可以保证堆芯具备仅依靠温度负反馈实现自动停堆的固有安全性。研究结果将为后续气冷微堆型号研发提供指导。     

Substitution effect on the superconductivity in Mo_(3-x)Re_xAl_2C with β-Mn structure prepared by microwave method

We report the microwave synthesis and the doping effect of Mo_(3-)xRe_xAl_2 C(0 ≤x ≤0.3) superconductor.Re doping into Mo_3 Al_2 C results in a regular shrinkage of the lattice,marked by the linear decrease of lattice parameter a from6.868(1) A(for Mo_3 Al_2 C) to 6.846(2) A(for Mo_(2.7)Re_(0.3)Al_2 C).Upon Re doping,T_c of Mo_(3-x)Re_xAl_2 C first increases and then decreases,with the maximum T_c=9.14 K at the optimal doping level of x=0.09.Our report provides a convenient method to synthesize Mo_(3-)xRe_xAl_2 C within minutes,and also marks the first Re doping study with enhanced superconductivity on the non-centrosymmetric superconductor Mo_3 Al_2 C.     

Hardness of materials at high temperature and high pressure

The intrinsic character of the correlation between hardness and thermodynamic properties of solids has been established. The proposed thermodynamic model of hardness allows one to easily estimate hardness and bulk moduli of known or even hypothetical solids from the data on Gibbs energy of atomization of the elements or on the enthalpy at the melting point. The correctness of this approach is illustrated by an example of the recently synthesized superhard diamond-like BC₅ and orthorhombic modification of boron, γ-B₂₈. The pressure and/or temperature dependences of hardness were calculated for a number of hard and superhard phases, i.e. diamond, cBN, B₆O, B₄C, SiC, Al₂O₃, β-B₂O₃ and β-rh boron. Excellent agreement between experimental and calculated values is observed for temperature dependences of Vickers and Knoop hardness. In addition, the model predicts that some materials can become harder than diamond at pressures in the megabar range.     

Synergistic influences of titanium,boron, and oxygen on large-size single-crystal diamond growth at high pressure and high temperature

The synergistic influences of boron, oxygen, and titanium on growing large single-crystal diamonds are studied using different concentrations of B₂O₃ in a solvent-carbon system under 5.5 GPa-5.7 GPa and 1300 ℃-1500 ℃. It is found that the boron atoms are difficult to enter into the crystal when boron and oxygen impurities are doped using B₂O₃ without the addition of Ti atoms. However, high boron content is achieved in the doped diamonds that were synthesized with the addition of Ti. Additionally, boron-oxygen complexes are found on the surface of the crystal, and oxygen-related impurities appear in the crystal interior when Ti atoms are added into the FeNi-C system. The results show that the introduction of Ti atoms into the synthesis cavity can effectively control the number of boron atoms and the number of oxygen atoms in the crystal. This has important scientific significance not only for understanding the synergistic influence of boron, oxygen, and titanium atoms on the growth of diamond in the earth, but also for preparing the high-concentration boron or oxygen containing semiconductor diamond technologies.     

磁控溅射法制备极紫外6.8~11.0 nm波段Mo/B4C横向梯度多层膜

用直流磁控溅射法结合掩模板控制膜厚的方法在Si衬底上制备了工作于6.8~11.0 nm波段的[Mo/B₄C]₆₀横向梯度多层膜。利用X射线掠入射反射测试以及同步辐射反射率测试对梯度多层膜的结构及性能进行了测试。X射线掠入射反射测试结果表明,多层膜周期厚度沿着长轴方向从4.39 nm逐渐增加到7.82 nm,周期厚度平均梯度为0.054 nm/mm。对横向梯度多层膜沿长轴方向每隔5 mm进行了一次同步辐射反射率测试,结果显示,横向梯度多层膜在45°入射角下的反射率约为10%,反射峰的半高全宽介于0.13 nm到0.31 nm之间。     

Effect of oxygen on regulation of properties of moderately boron-doped diamond films

Regulation of oxygen on properties of moderately boron-doped diamond films is fully investigated. Results show that, with adding a small amount of oxygen (oxygen-to-carbon ratio < 5.0%), the crystal quality of diamond is improved, and a suppression effect of residual nitrogen is observed. With increasing ratio of O/C from 2.5% to 20.0%, the hole concentration is firstly increased then reduced. This change of hole concentration is also explained. Moreover, the results of Hall effect measurement with temperatures from 300 K to 825 K show that, with adding a small amount of oxygen, boron and oxygen complex structures (especially B₃O and B₄O) are formed and exhibit as shallow donor in diamond, which results in increase of donor concentration. With further increase of ratio of O/C, the inhibitory behaviors of oxygen on boron leads to decrease of acceptor concentration (the optical emission spectroscopy has shown that it is decreased with ratio of O/C more than 10.0%). This work demonstrates that oxygen-doping induced increasement of the crystalline and surface quality could be restored by the co-doping with oxygen. The technique could achieve boron-doped diamond films with both high quality and acceptable hole concentration, which is applicable to electronic level of usage.     

Thermoelectricity in B80-based single-molecule junctions: First-principles investigation

Thermoelectricity is a thermorelated property that is of great importance in single-molecule junctions. The electrical conductance (σ), electron-derived thermal conductance (κ_el) and Seebeck coefficient (S) of B₈₀-based single-molecule junctions are investigated by using density functional theory in combination with non-equilibrium Green’s function. When the distance between the left/right electrodes is 11.4 Å, the relationship between σ and κ_el obeys the Wiedemann–Franz law very well because of the strong hybridization between B₈₀ molecular orbitals and the surface states of Au electrodes. Furthermore, the calculated Lorenz number is close to the famous value in metal or degenerate semiconductors. In addition, S is only –19.09 μV/K at 300 K, thus leading to the smaller electron’s thermoelectric figure of merit (Z_elT = S²σT/κ_el). Interestingly, the strain and chemical potential can modulate B₈₀-based single-molecule junctions from n-type to p-type when the compressive strain reaches –0.6 Å or the chemical potential shifts to –0.16 eV. This might be attributed that S reflects the asymmetry in the electrical conductance with respect to the chemical potential and is proportional to the slopes of the transmission spectrum.     

铝基碳化硼材料中子屏蔽性能的蒙特卡罗模拟

采用蒙特卡罗方法, 运用MCNP4C程序研究了碳化硼含量20%–40%、中子能量200 eV–15 keV、材料厚度0.3–2 cm对B₄C/Al复合材料中子屏蔽性能的影响. 结果表明: 碳化硼含量与中子透射系数呈一次线性下降关系; 同含量的碳化硼, B₄C/Al材料的中子屏蔽效果要大大优于聚乙烯碳化硼材料; 在等厚度条件下, 模拟试样B20等的中子屏蔽效果要优于水、铜、混凝土等常规屏蔽材料; 材料厚度与中子透射系数呈指数下降关系, 且单位厚度的增加对中子透射系数改变很大; 含硼量对热中子透射系数影响很大; 在热中子能区, 中子每单位能量的变化对中子透射系数改变较大; 在慢中子能区, 中子每单位能量的变化对中子透射系数改变很小. 关键词： 中子透射系数 蒙特卡罗 铝基复合材料 碳化硼     

Li2B4O7晶体及其熔体结构的拉曼光谱研究

采用高温原位拉曼光谱技术,研究了Li₂B₄O₇从常温至1 373 K温度范围内的拉曼光谱。在升温过程中,晶体的拉曼光谱出现展宽和红移现象,且强度降低。晶体熔化时,由2个[BO₄]和2个[BO₃]组成的[B₄O₉]环状结构转变成(B₃O₆)3- 六元环和[BO₃]结构,[BO₄]结构减少直至消失。基于密度泛函理论,计算了Li₂B₄O₇晶体的拉曼光谱,对其振动模式进行了分析归属。利用量子化学从头计算法计算了由[B₃O₆-BO₃]为基础相互连接形成的x(Li₂B₄O₇)(x=2, 3, …, 9)的环状团簇模型的拉曼光谱,对Li₂B₄O₇熔体的结构进行了模拟分析。计算结果表明Li₂B₄O₇熔体的阴离子基元为三个(B₃O₆-BO₃)组成的大三元环超级结构。     

Revealing the A_(1g)-type strain effect on superconductivity and nematicity in FeSe thin flake

The driving mechanism of nematicity and its twist with superconductivity in iron-based superconductors are still under debate.Recently,a dominant B_(1 g)-type strain effect on superconductivity is observed in underdoped iron-pnictides superconductors Ba(Fe_(1-x)Co_x)_2 As_2,suggesting a strong interplay between nematicity and superconductivity.Since the long-range spin order is absent in FeSe superconductor,whether a similar strain effect could be also observed or not is an interesting question.Here,by utilizing a flexible film as substrate,we successfully achieve a wide-range-strain tuning of FeSe thin flake,in which both the tensile and compressive strain could reach up to ～0.7%,and systematically study the strain effect on both superconducting and nematic transition(T_c and T_s) in the FeSe thin flake.Our results reveal a predominant A_(1 g)-type strain effect on T_c.Meanwhile,T_s exhibits a monotonic anti-correlation with T_c and the maximum T_c reaches to 12 K when T_s is strongly suppressed under the maximum compressive strain.Finally,in comparison with the results in the underdoped Ba(Fe_(1-x)Co_x)_2 As_2,the absence of B_(1 g)-type strain effect in FeSe further supports the role of stripe-type spin fluctuations on superconductivity.In addition,our work also supports that the orbital degree of freedom plays a key role to drive the nematic transition in FeSe.     

硼硫协同掺杂金刚石的高压合成与电学性能研究

FeNiMnCo-C体系中,在压力6.5 GPa、温度1280—1300℃的极端物理条件下,采用温度梯度法成功合成了硼(B)、硫(S)协同掺杂金刚石大单晶.通过傅里叶红外光谱测试对高温高压所制备金刚石中的杂质进行了表征.借助霍尔效应对典型金刚石样品的电输运性能进行了测试,测试结果表明:硼硫协同掺杂有利于提高p型金刚石的电导率,而且硼硫在合成体系中的添加比例可以决定金刚石的p, n特性.此外,第一性原理计算结果表明,合成体系中不同比例的硼硫协同掺杂对金刚石的p, n特性以及电导率有着直接的影响,计算结果与实验测试结果相吻合.     

Gamma全吸收型BaF2探测装置中子屏蔽体与吸收体的研究

中国原子能科学研究院已经建造完成了我国第一套全吸收型BaF₂探测装置,采用瞬发γ测量法,精确测量中子俘获反应截面。中子源是利用HI-13串列加速器产生的脉冲化质子束,通过7Li(p, n)7Be反应建立。为了有效降低周围环境材料和探测器产生的散射中子本底,约束中子束流的形状,使用MCNP程序模拟设计了屏蔽体,采用含硼聚乙烯(B₄C质量分数为5%)包裹5 cm铅的方案,以及准直器采用平行孔的方案。该设计使样品处的中子束斑平整均匀,直径约为2 cm,束斑外的中子注量降低5个数量级,γ注量降低3个数量级。同时设计了中子吸收体(外半径为10 cm,厚度为7 cm)用于吸收待测样品产生的散射中子。MCNP和GEANT4程序的模拟结果表明:选择含硼聚乙烯(10B₄C质量分数为10%)作为中子吸收体的加工材料,其中子吸收率达到了80%,并设置1 MeV的能量加和阈,能够满足在线测量中子俘获反应截面的实验要求。