排序方式: 共有136条查询结果,搜索用时 875 毫秒
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本文利用密度泛函理论研究了高压下bcc结构钨的弹性和热力学性质,计算得到钨的晶格常数、体弹模量以及其对压强的一阶偏导与实验值符合较好;在常压下弹性常数计算值与实验值符合较好的基础上,预测了其高压数据.针对钨的固相结构稳定性问题,根据力学稳定判断标准得到0~600 GPa范围内bcc结构是力学稳定的.此外,通过体模量和剪切模量的计算得到bcc结构钨在压力低于600 GPa时的力学性能表现为韧性.最后,基于准简谐德拜模型,成功预测了钨的热膨胀系数、等压热容、等容热容和熵随着压强和温度的变化关系,为钨及其合金的进一步设计及应用提供参考. 相似文献
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在平面波赝势密度泛函理论的框架下,利用广义梯度近似(GGA)计算了体心立方(bcc)和双层密排六方(dhcp)结构的Mo在不同体积下的总能和焓值,算得的等温压缩线与前人的计算结果符合较好。对焓值作差,预测了620GPa压强附近bcc→dhcp的结构相变。根据声子谱的计算结果可知,在高压下,bcc结构可能会向dhcp或9R结构转变。力学稳定性的计算结果进一步显示,在620GPa以上,dhcp-Mo是能够稳定存在的相。结合准谐德拜模型研究了Mo在高压下的热力学性质,计算结果表明,在620GPa附近,bcc和dhcp结构Mo的热力学性质并无显著差异。 相似文献
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We propose an efficient implementation of combining dynamical mean field theory(DMFT) with electronic structural calculation based on the local density approximation(LDA).The pseudo-potential-plane-wave method is used in the LDA part,which enables it to be applied to large systems.The full loop self consistency of the charge density has been reached in our implementation,which allows us to compute the total energy related properties.The procedure of LDA+DMFT is introduced in detail with a complete flow chart.We have also applied our code to study the electronic structure of several typical strong correlated materials,including cerium,americium and NiO.Our results fit quite well with both the experimental data and previous studies. 相似文献
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Temperature Measurements of Condensed Gaseous Hydrogen-Helium Mixtures under Multi-Shock Compression 下载免费PDF全文
Temperatures of multi-shock compressed gaseous hydrogen-helium mixtures with a mole component H2 :He=1:1.21 up to 7100 K are measured at pressures up to 10 GPa by means of an instantaneous optical pyrometer. The gas mixtures are shocked from environmental temperature at the initial pressure 20 MPa. The measured second-shock temperature differs from the predictions of the non-dissociation model by up to 40% and is in good agreement with that of the dissociation model, indicating that a considerable amount of molecular dissociation occurs. 相似文献
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用二级氢气炮作为冲击压缩加载工具和多通道瞬态辐射高温计作为主要测量系统,对装有初始压力为6 MPa和1.2 MPa的氦气、氘气和氢氘混合气体冲击压缩等离子体的光谱幅亮度历史进行了测量。根据实测记录信号波形的有关特征量,拟合得到了冲击压缩LY12铝基板表面光反射率R。结果发现:受冲击LY12铝基板表面对340~800 nm波长向不同充气介质氦气、氘气和氢氘混合气体等离子体卸载后的光反射率为约0.4,为静态下铝基板反射率(约0.8)的一半。并对动态加载下反射率降低的机理进行了探讨。 相似文献
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通过对单晶MgO的高压声速测量,结合高压Brillouin散射数据,对静水压加载条件下六面顶压机高压腔中的压力进行了多点系统标定(系统油压从15 MPa到51 MPa,间隔2 MPa),建立了新的大腔体压机超声测量和压力标定技术。相比传统的仅采用2~3个标定压力点的方法,该技术在统计上更加可靠。结合LY12铝的高压声速测量,进一步验证了该压力标定方法的合理性。与固体传压组装相比,固液混合传压组装在相同油压下的压力值系统偏低,分析认为这主要是由于固体传压介质中的剪切效应导致标定压力值系统偏高造成的。 相似文献
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Measurement of transient Raman spectrum on gas-gun loading platform and its application in liquid silane 下载免费PDF全文
Combining a low temperature liquidizing system with a transient Raman spectroscopy, a new experimental technique is established for the first time on a two-stage light-gas gun, and it is employed to study shock-compressed fluid silane. With this experimental technique, we first obtain a Raman peak shift relating to the Si–H stretching vibration mode of molecular liquid silane under shock loading conditions. The Raman peak of 2184 cm~(-1) at an initial state of 0 GPa and 85 K moves to 2223.4 cm~(-1) at a shocked state of 10.5 GPa and 950 K, and its full width of half maximum broadens from 33 cm~(-1) to 118 cm~(-1). The shocked temperature, calculated by the thermodynamic equation of state, is well consistent with that estimated by the Doppler broadening function. 相似文献
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