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1.
 研究了高温高压下三相碳(石墨、金刚石、液相碳)的状态方程,包括高压下石墨到金刚石的固-固相变以及高温下石墨和金刚石的熔解曲线。计算所得到的金刚石熔解曲线具有正的斜率,石墨-金刚石-液相三相点为4 400 K,14 GPa左右。  相似文献   

2.
We compute the free energy of solid and liquid diamond from first-principles electronic structure theory using efficient thermodynamic integration techniques. Our calculated melting curve is in excellent agreement with the experimental estimate of the graphite-diamond-liquid triple point and is consistent with shock wave experiments. We predict the phase diagram of diamond at pressures and temperatures that are difficult to access experimentally. We confirm early speculations on the presence of a reentrant point in the diamond melting line but find no evidence for a first order liquid-liquid phase transition near the reentrant point.  相似文献   

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We report the observation of a roughening transition in carbon dioxide along the melting line of phase I, which we call reverse as faceting appears with increasing temperature. The characteristics of the transition are discussed in light of modern theories of roughening and the causes of its reverse behavior investigated. We propose that high temperature faceting is related to a pressure-induced increase of the surface stiffness.  相似文献   

5.
The perturbation theory recently developed by Weeks, Chandler, and Andersen is applied to the solid phase of a rare gas near its melting line. The potential is separated into two parts: a reference part containing all the repulsive forces and a perturbation part containing all the attractions. We show that the expansion of the free energy in the perturbation potential is, as in the liquid phase, rapidly convergent for a temperature of the order of the triple-point temperature. On the contrary, the representation of the reference system by hard spheres with an appropriate diameter is less accurate than in the liquid phase. This representation requires the knowledge of the radial distribution functions of the hard-sphere solid for which we give a tabulation as well as an analytical representation. The perturbation theory is applied to the determination of the fluid-solid transition.  相似文献   

6.
 以势垒渡越模型为基础,对石墨和金刚石的相转变几率在压强-温度(p-T)图上的分布进行了研究。从理论上得到了金刚石和石墨的亚稳态相区边界,理论计算得到的相转变几率分布与文献报道的相转变速率的实验结果具有相同的规律。高温高压法合成金刚石的p-T特征程序可以用相转变几率的分布来解释。  相似文献   

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 从理论上推导了材料中空洞分布函数,阐明两种材料,Fe和Ta样品,受不同飞片速度冲击后,其空洞分布的相似性。从文献[5]中又发现,脆性材料的裂纹分布也具有同样的相似性,这说明理论分布函数可能具有普遍性。最后提出了这种性质的广阔应用前景。  相似文献   

9.
It has been recently suggested that elemental carbon may be a promising candidate to exhibit a liquid-liquid phase transition (LLPT). We report the results of first-principles molecular dynamics simulations showing no evidence of LLPT in carbon, in the same temperature and pressure range where such a transition was found using empirical calculations. Our simulations indicate a continuous evolution from a primarily sp-bonded liquid to an sp(2)-like and an sp(3)-like fluid, as a function of pressure, above the graphite melting line. The discrepancy between quantum and classical simulations is attributed to the inability of empirical potentials to describe complex electronic effects in condensed carbon phases.  相似文献   

10.
The melting curve of nitrogen was measured up to 71 GPa, a fourfold increase in pressure over previous measurements. The measurements were made using the laser-heated diamond anvil cell and melting was detected in situ by the laser speckle method. The melting temperature rises linearly up to a maximum at 50 GPa and 1920 K, and with increasing pressure suddenly decreases linearly to 1400 K at 71 GPa. This sharp drop in the melting slope (dT/dP) above 50 GPa indicates the appearance of a liquid denser than the solid and of a liquid-liquid phase transition. The sharpness of the changes suggests that the transition is first order and is a liquid-liquid polymer transition. This conclusion is consistent with earlier theoretical studies and experimental evidence that pressure transforms molecular nitrogen into a chainlike polymeric form.  相似文献   

11.
Laser generated shock reflectance data show that diamond undergoes a continuous transition from optically absorbing to reflecting between Hugoniot pressures 600相似文献   

12.
 利用透射电子显微镜(TEM)和扫描电子显微镜(SEM)研究了碳纳米管在高压高温下的相转变。研究发现在高压高温条件下碳纳米管是不稳定的,在5.5 GPa压力下,770 ℃到950 ℃间退火时碳纳米管趋向形成碳纳米葱。在5 GPa、1 000 ℃条件下合成了金刚石。  相似文献   

13.
We report a first-principles molecular dynamics study of the reentering behavior that has been recently observed experimentally in the melting line of bcc sodium [Gregoryanz et al., Phys. Rev. Lett. 94, 185502 (2005)10.1103/PhysRevLett.94.185502]. Our results show the liquid phase to be more compressible than the solid phase, and to remain so at high pressures, eventually becoming denser than the solid phase and hence causing the change of slope in the melting line from positive to negative. The maximum of the melting line thus occurs without any accompanying first-order liquid-liquid phase transition.  相似文献   

14.
In this contribution we review in detail our recently developed hybrid model able to trace simultaneously nonequilibrium electron kinetics, evolution of an electronic structure, and eventually nonthermal phase transition in solids irradiated with femtosecond free‐electron laser pulses. Diamond irradiated with an ultrashort intense x‐ray pulse serves as an example to show how an irradiated material undergoes an ultrafast phase transition on sub‐picosecond timescales. The transition of diamond into graphite is induced by an excitation of electrons from the valence band into the conduction band, which, in turn, induces a rapid change of the interatomic potential. Our theoretical model incorporates: a Monte‐Carlo method for tracing high‐energy electrons and K‐shell holes in diamond; a temperature equation for the valence‐band and low‐energy conduction‐band electrons; a tight binding method for calculation of the evolving electronic structure of the material and potential energy surfaces; and molecular dynamics propagating atomic trajectories. This unified approach predicts the damage threshold of diamond in a good agreement with experimentally measured values. It reveals a multi‐step nature of nonthermal phase transition being an interplay between electronic excitation, changes of the band structure, and atomic reordering. An effect of pulse parameters, such as photon energy and temporal pulse shape, on the phase transition is discussed in detail. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

15.
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.  相似文献   

16.
Precision measurements of the vortex phase diagram in single crystals of the layered superconductor Bi2Sr2CaCu2O8+delta in oblique magnetic fields confirm the existence of a second phase transition, in addition to the usual first-order vortex-lattice melting line Hm(T). The transition has a strong first-order character, is accompanied by strong hysteresis, and intersects the melting line in a tricritical point (Hm perpendicular, Hcr parallel). Its field dependence and the changing character of the melting line at the tricritical point strongly suggest that the ground state for magnetic fields closely aligned with the superconducting layers is a lattice of uniformly tilted vortex lines.  相似文献   

17.
The phase transition between the cubic diamond (cd) and beta-tin (β-Sn) phases of Si under pressure and the region of interaction of the two phases are studied by first-principles total energy calculations. For a non-vibrating crystal we determine the pressure of the thermodynamic phase transition p(t) = 96 kbar, the Gibbs free energy barrier at p(t) of ΔG = 19.6 mRyd/atom that stabilizes the phases against a phase transition and the finite pressure range in which both phases are stable. We show that the phases in that pressure range are completely described by three equilibrium lines of states along which the structure, the total energy E, the hydrostatic pressure p that would stabilize the structure and the values of G all vary. Two equilibrium lines describe the two phases (denoted the ph-eq line, ph is cd or β-Sn phase); a third line is a line of saddle points of G with respect to structure (denoted the sp-eq line) that forms a barrier of larger G against instability of the metastable ranges of the phase lines. An important conclusion is that the sp-eq line merges with the two ph-eq lines: one end of the sp-eq line merges with the cd-eq line at high pressure, the other end merges with the β-Sn-eq line at low pressure. The mergers end the barrier protecting the metastable ranges of the two ph-eq lines, hence the lines go unstable beyond the mergers. The mergers thus simplify the phase diagram by providing a natural termination to the stable parts of all metastable ranges of the ph-eq lines. Although 96 kbar is lower than the experimental transition pressure, we note that phonon pressure raises the observed transition pressure.  相似文献   

18.
Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of α-U and γ-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the α-γ transition at 3 GPa agree well with the experimental phase diagram of uranium.  相似文献   

19.
相变点的识别对研究煤粉的低温共熔和结焦有重要意义.本文分别对活性炭和加入SiO2的活性炭混合物的DSC曲线求导得到的DDSC曲线进行小波分析,提取DDSC曲线的近似部分和细节部分,得到更多关于相变的定量信息,再结合其TG,DTG曲线进行分析,实现对以上两种样品燃烧过程中相变点的识别;并将该方法运用到煤粉燃烧过程的相变分析中,对相变点后的烧结形态的场发射扫描电镜分析结果表明该方法是可行的.  相似文献   

20.
Mikhail Popov 《高压研究》2013,33(4):670-678
A phase transformation in diamond into an intermediate carbon phase (ICP) was revealed in regions of maximal shear stress of diamond anvils. The transition was stimulated by additional stresses supplied to the compressed anvils with torque by a rotation of the anvil around the anvil's axis; maximal shear stress approached 55 GPa during the rotation. Creation of an ICP is considered as a mechanism of the stress-induced stability loss of the diamond structure. The characteristic Raman bands of ICP near 250, 500, 650–850 and 1050–1390 cm?1 were observed in the failure regions.  相似文献   

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