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We choose nano-Pt in hydrogen environment to explore the size effect on the formation of metal hydrides.At30 GPa,a phase transition in the metal lattice from the cubic to hexagonal phase is observed characterized by a drastically increased volume per metal atom,indicating the formation of PtH-P6_3/mmc.We find that nano-Pt could form PtH at a lower pressure than the bulk Pt due to its high specific surface and structure defects.The present work provides the possible route to new metal hydrides under mild conditions. 相似文献
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利用基于密度泛函理论的赝势平面波方法计算了高压下CsI的电子能带结构、 电子态密度、 声子谱、 声子态密度以及电子和声子的相互作用, 探讨了CsI在高压下产生超导电性的物理机制. 研究表明, CsI层内的光学振动模式与电子之间的强耦合作用是CsI产生超导电性的主要原因. 相似文献
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针对六角密堆金属锂16个原子超晶胞(supercell)、填隙一个氢原子的周期单元,采用基于密度泛函理论的平面波-赝势方法,研究了零温条件下压力及填隙氢掺杂对体系弹性性质的影响.结果表明氢掺杂导致体系的体模量增加.常压下掺杂体系的弹性常数C11,C33,C66和C12高于单质体系,剪切模量C44有所下降,而C13则与单质体系持平.压力作用下C11,C33和C66一直大于单质体系,但C12的值低于单质体系.在2GPa—4GPa压力区间内,弹性常数C13呈反常变化,小于单质体系;在高压区掺杂体系的C44和C13则高于单质体系的相应量值,压力导致掺杂体系和单质体系之间剪切模的偏离加剧.掺杂体系在压力作用下依然保持压缩模的各向同性,具有和单质体系相似的特性.
关键词:
第一性原理
压力效应
弹性常数
金属锂 相似文献
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The lattice dynamics of rhombohedral GaG6 is studied as a function orpressure to probe Its high pressure phase with low superconducting transition temperature using the density functional liner-response theory. The pressureinduced phase transition in CaC6 is attributable to the softening transverse acoustic (TA) phonon mode at the zone boundary X (0.5, 0.0, 0.5) point. The high pressure phase is then explored by performing fully structural optimization in the supercell which accommodates the atomic displacements corresponding to the eigenvectors of the unstable mode of TA(X). The high-pressure phase is predicted to be a monoclinic unit cell with space group P21/m. 相似文献
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High volumetric hydrogen density phases of magnesium borohydride at high-pressure: A first-principles study
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The previously proposed theoretical and experimental structures,bond characterization,and compressibility of Mg(BH 4) 2 in a pressure range from 0 to 10 GPa are studied by ab initio density-functional calculations.It is found that the ambient pressure phases of meta-stable I4 1 /amd and unstable P-3m1 proposed recently are extra stable and cannot decompose under high pressure.Enthalpy calculation indicates that the ground state of F 222 structure proposed by Zhou et al.[2009 Phys.Rev.B 79 212102] will transfer to I4 1 /amd at 0.7 GPa,and then to a P-3m1 structure at 6.3 GPa.The experimental P 6 1 22 structure(α-phase) transfers to I4 1 /amd at 1.2 GPa.Furthermore,both I4 1 /amd and P-3m1 can exist as high volumetric hydrogen density phases at low pressure.Their theoretical volumetric hydrogen densities reach 146.351 g H 2 /L and 134.028 g H 2 /L at ambient pressure,respectively.The calculated phonon dispersion curve shows that the I4 1 /amd phase is dynamically stable in a pressure range from 0 to 4 GPa and the P-3m1 phase is stable at pressures higher than 1 GPa.So the I4 1 /amd phase may be synthesized under high pressure and retained to ambient pressure.Energy band structures show that they are both always ionic crystalline and insulating with a band-gap of about 5 eV in this pressure range.In addition,they each have an anisotropic compressibility.The c axis of these structures is easy to compress.Especially,the c axis and volume of P-3m1 phase are extraordinarily compressible,showing that compression along the c axis can increase the volumetric hydrogen content for both I4 1 /amd and P-3m1 structures. 相似文献
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As the previously proposed structures of C2/m and C2/c possess similar enthalpies and x-ray diffraction patterns, the space group of fluorine at ambient pressure is in controversy. We successfully obtain its thermodynamically stable lowpressure phase, which shares the same structure as the earlier known C2/c. Further investigations on phonon spectra reveal the instability of the C2/m structure with imaginary frequency in the Brillouin zone and confirm the dynamically stable property of the C2/c structure at the same time. Compressing fluorine up to 8 GPa, the C2/c phase is found to undergo a phase transition to a new structure with a space group of Cmca. Electronic energy band structures indicate the insulating feature of C2/c and Cmca with no bands across the Fermi level. The infrared(IR) and Raman spectra of C2/c and Cmca at selected pressures are calculated to provide useful information to future experiments. 相似文献
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高压科学是研究不同压力条件下物质的结构、状态、理化性质及变化规律的学科。在高压科学研究中,多以凝聚态物质为研究对象,涉及的领域也非常广泛,包括物理学、化学、材料学、地质学、生物学、航天学等等,是一门以实验为基础的学科。高压科学之所以能成为一门独立的学科,还因为高压研究需要使用特殊且精巧的技术和方法来实现,是以技术创新为牵引的科学研究领域。而今,各种实验测试手段已经可以成熟地运用在该学科中,比较常见的有:高压拉曼散射、高压红外光谱、高压布里渊散射、高压同步辐射XRD、高压电学测量以及高压磁学测量等诸多技术。文章系统介绍了以上高压原位实验测试方法的原理、发展、作用及应用,有助于读者对原位高压测试技术有更深刻的认识和理解,为更高压力下的原位高压探测技术的发展提供重要的基础和借鉴。 相似文献
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利用等温等压系综Monte Carlo方法, 在低温下(T = 10 K)研究了压力的变化(0~2.4 GPa)对固氩掺钠体系中杂质钠原子吸收光谱的影响. 对于替代数为nv = 1和2两种掺杂体系, 压力的增加都没有改变钠原子俘获点周围的局域对称性, 只是减小了钠氩、氩氩之间的距离, 使得体系更加致密. 但压力的增大导致了钠原子的吸收谱逐渐变宽, 峰位以及质心谱移向低能方向移动, 即出现红移. 对局域结构属于高对称俘获点nv =1的掺杂体系, 在较低压力下, 吸收谱为高对称三体线形. 随着压力的增加, 吸收谱开始变宽并移动, 吸收谱重叠成单峰形状. 对局域结构属于低对称性俘获点nv =2的掺杂体系, 在较低压力下, 吸收谱为单峰加双峰的吸收线形. 随着压力的增大, 单双峰之间的劈裂增大, 双峰重合成单峰形状. 相似文献