高压下铬的状态方程和强度研究

在以氦气为传压介质加压到47 GPa和径向衍射实验加压到68 GPa的实验中,研究了铬在高压下的状态方程和强度.准静水压的数据得到铬的体弹模量和其一阶导数分别是190.5(16)GPa和4.54(12).固定体弹模量的一阶导数为4.82,得到的体弹模量是187.2(4)GPa.结合高压下的剪切模量,发现铬在19 GPa由于塑性形变而发生屈服,此时的差应力是0.72 GPa.在68 GPa时,铬的最大差应力为0.95 GPa.     

高压下ZrB3与NbB3力学性质的第一性原理研究

此文用密度泛函理论的赝势平面波方法的第一性原理研究了过渡金属化合物ZrB_3与NbB_3(m-AlB_2、OsB_3和MoB_3结构)在高压下的力学性质和电子结构特点,获得了在常压下,m-AlB_2是最稳定的结构,当压强升高到40GPa时发生相变,高压下最稳定是OsB_3结构.m-AlB_2-NbB_3具有最大的剪切模量204GPa,最高的德拜温度921K和最大的硬度值27.3GPa,属于潜在的超不可压缩材料.MoB_3-NbB_3、OsB_3-NbB_3和m-AlB_2-ZrB_3的硬度值分别达到了24.9GPa、22.6GPa和19.8GPa.它们的电子态主要是由M-4d态和B-2p态杂化叠加形成的,在费米能级处取值均不为零,故这些化合物都具有金属性等有益结果.     

六面顶压机下LY12Al的超声测量及静水压探索

利用"脉冲回波重合法",在六面顶压机的准静水压条件下,在0～3 GPa的范围内,测量了LY12 Al弹性纵波与横波波速随压力的变化,并将其与低压静水压条件下的数据进行比较,发现六面顶压机上测量的数据偏高,分析了其偏差的原因.利用不同的实验组装,还对六面项压机高压腔中的静水压条件做了初步探索.     

BaLiF_3晶体的弹性及热力学性质研究

运用第一性原理赝势平面波密度泛函理论的方法,结合准谐德拜模型,对钙钛矿结构BaLiF_3晶体的弹性及热力学性质进行研究.以优化结构为基础,计算了在p=0GPa、T=0K条件下,BaLiF_3晶体的晶格常数、弹性常数、体弹模量和剪切模量,它们与实验值及其他理论值相符很好.计算了BaLiF_3晶体在零压下的B/G值,根据晶体力学稳定条件得出BaLiF_3的相变点约为186GPa.利用准谐德拜模型,计算得到BaLiF_3在300K的德拜温度,并得到BaLiF_3的体积、热容、热膨胀系数α、相对德拜温度与温度和压强的关系.在高温时,其热容接近Dulong-Petit极限.     

高压下LaB_6的弹性和热力学性质的第一性原理计算（英文）

运用平面波赝势密度泛函理论,研究了CsCl结构的LaB_6在高压下的弹性和热力学性质.计算中使用了广义梯度近似,得到在零温零压下LaB_6的晶格常数和已知的实验及其它理论结果相符.同时,我们还得到了LaB_6的弹性常数Cij,体弹模量B,剪切模量G,杨氏模量E,德拜温度ΘE,泊松系数σ,压缩波速VL和剪切波速VS与压强的关系.计算发现LaB_6在压强低于14GPa时具有力学稳定性.根据准谐德拜模型,我们还预测了CsCl结构LaB_6的热力学性质,对0~14GPa和0~1500K范围内热膨胀系数和比热容的变化进行了研究.最后分析了LaB_6在零温零压和高压下的电子态密度图.     

高压下LaB6的弹性和热力学性质的第一性原理计算

运用平面波赝势密度泛函理论,研究了CsCl结构的LaB6在高压下的弹性和热力学性质. 计算中使用了广义梯度近似,得到在零温零压下LaB6的晶格常数和已知的实验和其它理论结果相符。同时,我们还得到了LaB6的弹性常数Cij,体弹模量B,剪切模量G,杨氏模量E,德拜温度ΘE,泊松系数σ,压缩波速VL和剪切波速VS与压强的关系。计算发现LaB6在低于14 GPa具有力学稳定性. 根据准谐德拜模型,我们还预测了CsCl结构LaB6的热力学性质,对0-14 GPa 和0-1500 K 范围内热膨胀系数和比热容的变化进行了研究. 最后分析了LaB6在零温零压和高压下的电子态密度图.     

高压下TiAl金属间化合物的结构和弹性性质

利用从头算平面波赝势密度泛函理论方法研究了高压下L10-TiAl金属间化合物的结构和弹性性质.研究发现当压力在0～20 GPa范围内时,c/a的值基本上保持一常数1.02,与实验结果吻合.当压力在20～45 GPa范围内时,c/a的值随压力的增加从1.02线性减小到0.99.这表明在低压下沿c轴和沿a轴的压缩性是一样的,但是高压下沿c轴比沿a轴更容易压缩.计算了从0到20 GPa压力下L10-TiAl的弹性常数.同时我们还计算了剪切各向异性比率A和Voigt剪切模量,与实验结果和别人的计算结果相吻合.     

IrN的结构相变和弹性性质的第一性原理计算

采用密度泛函理论的第一性原理赝势平面波方法,结合广义梯度近似(GGA)计算了IrN的结构相变和弹性性质,分别对IrN的岩盐(B1)、氯化铯(B2)、闪锌矿(B3)、纤锌矿(B4)、NiAs(B8)和tungsten carbide(Bh)这6种结构进行了分析,并根据理论计算得到的焓与压强的关系,发现了IrN的相序是B3→B4→B8→B2,相变压强分别发生在1.98 GPa,97.90 GPa和296.64 GPa.通过对B4结构在高压下的弹性特性进行研究,发现其弹性常数、体弹模量、剪切模量、纵波波速、剪切波速以及德拜温度均随压强的增加而单调增大,且依据B/G分析,预测了B4结构能在高压下保持一定的韧性特性.     

高压下c-Zr_3N_4弹性性质和热力学性质的第一性原理研究

利用平面波赝势密度泛函理论方法研究了高压下c-Zr3N4的结构性质和弹性性质,由此获得了c-Zr3N4在高压下的体弹模量、杨氏模量、剪切模量和泊松比等力学性质.高压弹性常数计算结果表明,在小于50 GPa下,c-Zr3N4没有发生相变,是力学稳定的,而且各向异性因子计算表明其具有弹性各向异性.此外,高压下c-Zr3N4的B/G计算结果表明,在此压强范围内,c-Zr3N4具有较好的延展性.最后利用准谐德拜模型研究了c-Zr3N4的热动力学性质,得到了其高压下的热容、德拜温度和热膨胀系数等参数.研究c-Zr3N4在高压下的弹性性质和热动力学性质,对实验研究具有一定的参考价值.     

氟化锶纳米板的高压相变行为研究

利用原位高压同步辐射X-ray衍射方法对合成的氟化锶纳米板进行高压结构相变研究,发现纳米板在6. 3 GPa和27. 7 GPa发生由立方相到正交相再到六角相的两次结构相变,卸至常压后相变是可逆的.拟合后得到立方相和正交相结构体弹模量分别为85(3) GPa和77(3) GPa.氟化锶纳米板在高压下表现出与体材料相同的相变行为和压缩特性其原因是制备的纳米板存在较多的缺陷,其缺陷的影响与氟化锶体材料中缺陷的影响相同,压力下缺陷处应力较大,导致相变发生.     

An experiment study of quartz-coesite transition at differential stress

In order to study quartz-coesite transition under the conditions of differential stress, experiments of quartzite deformation were carried out using a triaxial testing system with a Griggs type solid medium pressure vessel. Analyses on the plastically-deformed samples under optical microscope and Raman spectra show that fine-grained coesite was present in the region of samples adjacent to the pistons at temperatures of 950--I000~C, confining pressure of 1.3 GPa, differential stress of 1.5--1.67 GPa, and total strain of 75%--81%. It is evident that the transition pressure of quartz-coesite at differential stress and intensely-strained conditions is far lower than the pressure for coesite stability at isostatic pressure. In other words, the stress condition of coesite occurrence is not unique. The decrease in confining pressure for quartz-coesite transition under differential stress conditions is controlled by a combined effect of the maximum principal stress that provides a high stress environment, and differential stress that causes sample deformation. Coesite was produced in the plastically-deformed samples in this study, but it can occur in both semi-brittle and plastic deformation regimes as seen in previous studies. Phase transition in semi-brittle deformation regime is caused by local mechanical instability induced by shear deformation, and phase transition in plastic flow regime is due to strain instability induced by the presence of a high dislocation density within intensely-deformed quartz crystals.     

基于分子动力学的 α‐SiO2 晶体力学性能

采用分子动力学方法, 结合Tersoff势函数, 模拟α-SiO₂晶体在应变加载下的力学性能, 并考察温度对α-SiO₂力学性能的影响. 结果表明: α-SiO₂在常温加载过程中经历了弹性变形、 塑性变形及断裂变形3个阶段, 获得的屈服强度为22.6 GPa, 断裂强度为36 GPa; 在塑性变形阶段观察到α-SiO₂从晶相向非晶转化的相变过程; 随着温度的升高, α-SiO₂的屈服强度和弹性模量逐渐降低; 温度越高断裂应力和断裂应变越低, α-SiO₂晶体在高温单轴加载下易出现断裂.     

Nb2N3的力学和电子性质的第一性原理

采用基于密度泛函理论的第一性原理方法研究Nb₂N₃的晶体结构、 力学、 晶格动力学和电子性质.  结果表明: Nb₂N₃常压下具有正交η-Ta₂N₃结构, 其弹性常数满足波恩-黄昆判据, 且晶格动力学稳定; Nb₂N₃具有较大的体弹性模量（304 GPa）和硬度（19.3 GPa）, 由于Nb ₄d-轨道与N ₂p-轨道杂化形成三维Nb\|N共价键, 因此Nb₂N₃为离子性较强的半导体材料.     

基于分子动力学的α-SiO2晶体力学性能

采用分子动力学方法, 结合Tersoff势函数, 模拟α-SiO₂晶体在应变加载下的力学性能, 并考察温度对α-SiO₂力学性能的影响. 结果表明: α-SiO₂在常温加载过程中经历了弹性变形、 塑性变形及断裂变形3个阶段, 获得的屈服强度为22.6 GPa, 断裂强度为36 GPa； 在塑性变形阶段观察到α-SiO₂从晶相向非晶转化的相变过程; 随着温度的升高, α-SiO₂的屈服强度和弹性模量逐渐降低； 温度越高断裂应力和断裂应变越低, α-SiO₂晶体在高温单轴加载下易出现断裂.     

高压下BCC金属钨和钼力学性质的第一性原理研究

本文采用基于密度泛函理论的第一性原理方法研究了体心立方金属钨和钼的体积、弹性常数、弹性模量、声子色散曲线以及广义层错能在0~100GPa压强下随压强的变化关系,并讨论了高压下两种材料的力学结构稳定性以及高压对材料韧脆性和剪切形变难易程度的影响.首先,通过0~100GPa压强下的弹性常数发现,两种材料在不同压强下的弹性常数皆满足材料力学稳定性的判定条件,而且两种材料在100GPa下的声子色散曲线中并没有出现虚频,因此两种材料的结构在0~100GPa压强下都是力学稳定的.此外,通过研究不同压强下体模量与剪切模量的比值B/G发现,两种材料的韧性随压强的增加而增强,并且Mo的韧性强于W.最后,通过研究两种材料的广义层错能、沿111密排方向的剪切模量G111以及材料的各向异性比A发现,随着压强增加,广义层错能和G111逐渐增大,A整体趋于1,这说明高压会使得111密排方向的剪切形变变得困难,而且同时也削弱了材料的各向异性.     

Hot deformation mechanism and microstructure evolution of an ultra-high nitrogen austenitic steel containing Nb and V

The flow curves of an ultra-high nitrogen austenitic steel containing niobium (Nb) and vanadium (V) were obtained by hot compression deformation at temperatures ranging from 1000℃ to 1200℃ and strain rates ranging from 0.001 s-1 to 10 s-1. The mechanical behavior during hot deformation was discussed on the basis of flow curves and hot processing maps. The microstructures were analyzed via scanning electron microscopy and electron backscatter diffraction. The relationship between deformation conditions and grain size after dynamic recrystallization was obtained. The results show that the flow stress and peak strain both increase with decreasing temperature and increasing strain rate. The hot deformation activation energy is approximately 631 kJ/mol, and a hot deformation equation is proposed. (Nb,V)N precipitates with either round, square, or irregular shapes are observed at the grain boundaries and in the matrix after deformation. According to the discussion, the hot working should be processed in the temperature range of 1050℃ to 1150℃ and in the strain rate range of 0.01 to 1 s-1.     

Synthesis of Ta C and Ta_2C from tantalum and graphite in the laser-heated diamond anvil cell

The pressure dependence of the onset of the formation of Ta C and Ta2 C from the elements has been investigated by in situ X-ray diffraction and pyrometry.Ta C has been synthesized by the reaction of Ta and graphite at pressures between 8.6 and 14.3 GPa and at temperatures up to 2,300 K using a laser-heated diamond anvil cell. The products were characterized by X-ray diffraction. Ta and graphite begin to react around 1,100 K at ambient pressure conditions, and the reaction temperature increases with increasing pressure. A linear extrapolation of these data is consistent with recent observations of the formation of Ta C at 90 GPa and 3,600 K. We show that diffusion of carbon into tantalum significantly changes the lattice parameter of up to 2 % in the pressure range of up to19 GPa. In some experiments, Ta2 C was formed concomitantly. The experimentally determined bulk modulus of Ta2 C is B0;exp：= 286（5） GPa. Other tantalum carbide phases were not observed.     

冲击荷载作用下地基土变形及动力特性

为研究冲击荷载作用下地基土变形及动力特性,在ABAQUS框架内,采用Mohr-Coulomb模型、刚体冲击荷载、非线性大变形有限元算法及ALE(arbitrary lagrangian eulerian)自适应技术,计算了变形、应力和加速度。计算与现场试验结果基本一致,验证了模型的合理性。以该模型为基础,研究了不同能级、不同冲击次数、不同土体弹模对地基土体变形、应力、速度及加速度的影响。结果表明:夯沉量、隆起高度与夯击能呈线性关系,夯沉量和弹性模量近似呈线性关系;冲击荷载作用下土体呈弹塑性变形→弹性变形逐渐恢复→仅剩塑性沉降变形;冲击能量沿40°～45°向下传递且不断衰减,在施工过程宜合理确定夯间距,分遍错位夯实,确保土体得以有效处理;竖向应力时程曲线呈近似三角形形状,仅出现一次峰值应力。     

重离子辐照下石墨烯力学性能的分子动力学研究

利用分子动力学方法研究了不同剂量的碳离子辐照石墨烯产生损伤后对其拉伸力学性能的影响, 包括应力?应变曲线、杨氏模量以及拉伸强度等。入射离子能量为1 keV, 入射剂量分别为2.00×10¹³, 6.01×10¹³, 1.00×10¹⁴ and 2.00×10¹⁴cm^-2。结果表明, 离子辐照后产生了单空位缺陷、双空位缺陷及复杂缺陷等, 这些缺陷对石墨烯的力学性能产生了显著影响, 如剂量为2.00×10¹³cm^-2时, 石墨烯中只存在两个单空位缺陷, 但与完美石墨烯相比, 杨氏模量却从780.19 GPa减小到128.77 GPa, 拉伸强度也从161.81 GPa变为30.85 GPa, 并且缺陷个数越多, 力学性能越差。另外, 对辐照导致样品变形以及断裂的物理机制也进行了讨论。     

Compression behavior of Sm）2Ti2O7-pyrochlore up to 50 GPa：single-crystal X-ray diffraction and density functional theory calculations

Single-crystal X-ray diffraction at pressures up to 50 GPa has been employed to study the compression behavior of Sm2Ti2O7-pyrochlore. In contrast to earlier reports, we observed no pressure-induced amorphization or pressure-induced anion disorder up to 50 GPa. The experimental study has been complemented by density functional theory-based calculations. A combination of the theoretical and experimental data yields a bulk modulus of 185 GPa, significantly higher than a value which had been reported earlier. In comparison to earlier work, the current study provides more reliable data due to the use of neon as a pressure medium, which provides a more hydrostatic pressure than the aluminum, which had been employed as a pressure medium in the earlier studies. An analysis of the compressibility of Al2B2O7 pyrochlores shows an approximately linear dependence of the bulk modulus on the unit cell volume.