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孔洞是FeCrNiCoCu高熵合金在制备过程中常见的缺陷,为此本文利用分子动力学模拟方法构建含孔洞的FeCrNiCoCu模型进行单轴拉伸模拟,探究了孔洞位置、孔洞半径和变形温度对其力学性能的影响.研究发现,在Z轴晶向为[111]的晶体中和晶界处的孔洞会显著降低模型的屈服应变和屈服强度,但对模型的杨氏模量影响不大.随着晶界处孔洞半径的增大,在弹性阶段,孔洞半径增大使应力集中面积增大,有利于位错形核,模型的力学性能随之降低.在塑性变形阶段,随着孔洞半径的增大,初始位错更倾向于向Z轴晶向为[001]的晶体中扩展.在中、低温条件下(T<800K),模型保持良好的力学性能;在高温条件下,力学性能显著降低.在高温塑性变形阶段,模型中的总位错线长度较低,平均流变应力也较低. 相似文献
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采用贴体坐标下与Level Set方法相结合的爆轰冲击波动力学(DSD)计算方法,研究了180°圆弧形钝感炸药中非理想爆轰波的传播过程。通过数值模拟计算和实验测量的对比分析,得到了180°圆弧形炸药中爆轰波传播的一些规律:圆弧形钝感炸药可以实现定常爆轰,即在极坐标中整个爆轰波以固定角速度转动。这种定常阵面的形状和角速度与圆弧的外半径无关,定常体系依赖于圆弧形炸药的内半径和覆盖圆弧的外壳物质。对描述圆弧形炸药中爆轰波传播规律的经验公式进行了研究,结果表明这些经验公式能够准确描述爆轰波速度的变化,在实验测量和预估方面具有一定的参考价值。 相似文献
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在相同的实验条件下研究了3种不同密度固体压装B炸药(TNT,RDX为40/60)的燃烧转爆轰性能。3种B炸药的密度分别为1.597,1.654g/cm^3与1.681g/cm^3。用时间间隔记录仪、电离式电探针系统记录燃烧波、压缩波或爆轰波到达的时间;用程控电荷放大器、数字示波器及压力传感器记录DDT管不同位置处的压力历程。起爆器、时间间隔记录仪及示波器均由同步机触发。DDT管材料为45号钢,内径φ20mm,外径φ64mm,长度500mm;点火药为小粒黑,质量1.1~1.2g;所使用的电探针为同轴电探针(芯线为0.9mm的铜漆包线, 相似文献
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《高压物理学报》2021,35(3)
为了研究装药在缓释结构作用下的响应特性,设计了弹药烤燃系统及弹体泄压装置,分析了B炸药在热刺激作用下泄压装置对响应烈度的影响,得到了B炸药在泄压结构作用下的升温曲线与响应结果。结果表明,无泄压孔时,装药的响应等级为爆轰反应,装药的响应温度较低,响应时间较短。泄压孔面积为装药面积的2.0%时,装药的响应等级为爆轰反应;泄压孔面积为装药面积的2.5%和3.5%时,装药的响应等级均为燃烧。弹药临近响应时刻冲开泄压孔,降低了炸药内部温度,延长了响应时间。通过数值模拟得到了装药内部温度的分布情况,响应时刻炸药温度呈层状分布,炸药响应点位于炸药顶部。RDX的分解放热是B炸药点火的主要原因。弹药泄压结构可以有效降低弹药响应的剧烈程度,提高装药的热安全性。 相似文献
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硝基甲苯类炸药C-NO2键中点的静电势 总被引:1,自引:2,他引:1
利用HONDO程序包,采用从头计算法对硝基甲苯类炸药的分子结构及其C-NO2键中点的静电势进行了计算,讨论了硝基甲苯类炸药C-NO2键中点的静电势最大值Vmidmax与其实验撞击感度之间的关系.研究表明:对于硝基甲苯类炸药,可用其分子C-NO2键中点的静电势最大值Vmidmax来确定其撞击感度的变化趋势.以静电势为判据,讨论了硝基和甲基数目以及硝基和甲基的相对位置对这类炸药撞击感度的影响. 相似文献
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The relationship between void size/location and mechanical behavior under biaxial loading of copper nanosheets containing voids are investigated by molecular dynamics method. The void location and the void radius on the model are discussed in the paper. The main reason of break is discovered by the congruent relationship between the shear stress and its dislocations. Dislocations are nucleated at the corner of system and approached to the center of void with increased deformation. Here, a higher stress is required to fail the voided sheets when smaller voids are utilized. The void radius influences the time of destruction. The larger the void radius is, the lower the shear stress and the earlier the model breaks. The void location impacts the dislocation distribution. 相似文献
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利用热注射法通过调控Cu/Zn比例制备了不同组分的Cu-Zn-In-S/ZnS核壳量子点,通过紫外-可见吸收光谱以及稳态和时间分辨光谱分析Cu/Zn比例对量子点发光性能的影响.结果表明,不同组分Cu-Zn-In-S/ZnS核壳量子点呈现闪锌矿结构且晶粒尺寸接近;随着Cu/Zn比例的减小,Cu-Zn-In-S/ZnS核壳量子点的带隙变宽,导致吸收光谱发生蓝移;当Cu/Zn比例从6/1减小到1/6时,量子点的发光峰位从640nm蓝移529nm.由于Zn2+替代Cu+能够减少Cu原子缺陷的形成,从而提高了量子点的荧光效率;当Cu/Zn=1/6时,样品中观测到Cu+离子发光和较长的荧光寿命. 相似文献
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SiC纤维增韧SiC基复合材料(SiC_f/SiC)由于其优越的性能而成为新一代核能系统重要候选材料之一.材料中的缺陷会使材料的力学性能发生变化,本文运用分子动力学程序LAMMPS模拟计算了分别含有空位、微空洞和反位替代三种缺陷的3C-SiC结构体系沿[100]方向的拉伸变形过程,原子间相互作用采用Tersoff多体势描述.通过模拟得到不同缺陷体系的应力—应变曲线和拉伸过程中体系能量,通过分析应力-应变曲线,得到了不同缺陷体系的杨氏模量、断裂应变、拉伸强度随缺陷"浓度"的变化关系,最后分析了3C-SiC拉伸断裂机理.研究结果表明,空位和微空洞对杨氏模量、拉升强度的影响类似,都是随着缺陷"浓度"的增加而减小,反位替代缺陷使体系的杨氏模量随缺陷"浓度"的增加而增大. 相似文献
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Hui Liu Fang Wang Gui‐Xiang Wang Xue‐Dong Gong 《Journal of Physical Organic Chemistry》2013,26(1):30-36
In this work, a set of derivatives of 2‐(5‐amino‐3‐nitro‐1,2,4‐triazolyl)‐3,5‐dinitropyridine (PRAN) with different energetic substituents (?N3, –NO2, –NH2, –NF2) have been studied at the Becke, three‐parameter, Lee–Yang–Parr/aug‐cc‐pvdz, Becke, three‐parameter, Lee–Yang–Parr/6‐31G(d), Becke, three‐parameter, Perdew 86/6‐31G(d), and Becke three‐parameter, Perdew–Wang 91/6‐31G(d,p) levels of density functional theory. The gas‐phase heats of formation were predicted with isodesmic reactions and the condensed‐phase HOFs were estimated with the Politzer approach. The effects of different functionals and basis sets were analyzed. –N3 and –NO2 greatly increase while –NH2 and –NF2 slightly decrease heats of formation. An analysis of the bond dissociation energies and impact sensitivity shows that all compounds have good stability. The crystal densities (1.82–2.00 g/cm3) computed from molecular packing calculations are big for all compounds and that of the –NF2 derivative is the largest. All derivatives have higher detonation velocity and detonation pressure than PRAN. Compounds 3 and 4 (R = NO2 and NF2) have better performance than hexahydro‐1,3,5‐trinitro‐1,3,5‐trizine and the performance of 4 is quite close to that of 1,3,5,7‐tetranitro‐1,3,5,7‐tetraazacyclooctane, they are promising candidates of high energy compounds and worth further investigations. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
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运用密度泛函理论研究了B_2-AgMg金属间化合物中Mg原子空位,反位和Al原子空位,反位缺陷对AgMg热力学性能的影响.结果表明:Mg和Ag反位缺陷由于与周围原子形成典型的共价键而更易于形成.这四种缺陷的出现,破坏了晶体的有序结构,导致了B_2-AgMg金属间化合物的硬度,脆性以及德拜温度出现了不同程度的降低. 相似文献
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本文采用分子动力学方法模拟了含有不同大小点缺陷的单晶硅在恒定应变率作用下的破坏过程,以及点缺陷对单晶硅屈服强度的影响,结果表明:点缺陷能显著减小单晶硅的屈服强度,且屈服强度的变化趋势和点缺陷的大小服从指数函数关系,经过分析发现是点缺陷诱发的应力集中效应降低了屈服强度.通过利用已有的四类强度理论进行校核,发现米塞斯强度理论最适合描述单晶硅的屈服强度,且单晶硅晶体的破坏过程可以由米塞斯应力的演化和聚集效应来说明.最后,在可视化分析破坏后的结构时,发现破坏过程产生的微结构沿着解理面分布,其微观构造类似于二维网格.本文研究结果为评估点缺陷对单晶硅屈服强度的影响机理提供了参考. 相似文献
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The structural, electronic, elastic, mechanical properties and stress-strain relationship of chair, boat, and stirrup conformers of fully hydrogenated h-BN(fh-BN) are investigated in this work using the Perdew-Burke-Ernzerhof(PBE) function in the frame of density functional theory. The achieved results for the lattice parameters and band gaps of three conformers in this research are in good accordance with other theoretical results. The band structures of three conformers show that the chair, boat, and stirrup are direct band gap with a band gaps of(3.12, 4.95, and4.95 e V), respectively. To regulate the band structures of fh-BN, we employ a hybrid functional of Heyd-ScuseriaErnzerhof(HSE06) calculations and the band gaps are 3.84(chair), 6.12(boat), and 6.18 e V(stirrup), respectively.The boat and stirrup fh-BN exhibits varying degrees of mechanical anisotropic properties with respect to the Young's modulus and Poisson's ratio, while the chair fh-BN exhibits the mechanical isotropic properties. Furthermore, tensile strains are applied in the armchair and zigzag directions related to tensile deformation of zigzag and armchair nanotubes,respectively. We find that the ultimate strains in zigzag and armchair deformations in stirrup conformer are 0.34 and0.25, respectively, larger than the strains of zigzag(0.29) and armchair(0.18) deformations in h-BN although h-BN can surstain a surface tension up to the maximum stresses higher than those of three conformers of fh-BN. Furthermore, the band gap energies in three conformers can be modulated effectively with the biaxial tensile strain. 相似文献
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在5 GPa压力下对铝青铜进行750℃、保温15 min的高压热处理,对高压热处理前后铝青铜的电导率以及25~600℃温度范围内的热扩散系数、热容和热导率进行测试,结合显微组织的观察结果,探讨了高压热处理对铝青铜热物理性能的影响。研究表明:高压热处理能增大铝青铜的热扩散系数,减小热容;对热导率而言,温度低于400℃时高压热处理能增大铝青铜的热导率,而温度高于400℃时高压热处理能减小铝青铜的热导率。分析认为,产生变化的主要原因是高压热处理使铝青铜的微观组织发生了变化。 相似文献