二硼化钛的高温高压制备及其物性

以化学计量配比的Ti,B元素为原料,在高温高压条件下成功制备出颗粒均匀、致密性大于99％的二硼化钛(TiB2)体材料.物性测试结果表明:TiB2的维氏硬度高达39.6 GPa(接近超硬材料的40 GPa);并呈现出金属导电特性,电阻率在10-8 Ω.m的数量级(接近TiB2单晶样品值).TiB2的高硬度与金属特性,可能与该方法制备的TiB2体材料中均匀的细小晶粒尺寸有关.该方法为制备功能陶瓷材料提供了新的思路.     

Spin--polarized electronic properties of NiHe0.25 under pressures

This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using ab initio pseudopotential plan-wave method.Under high pressures,the compound of NiHe0.25 can exist and helium-bubble can not create in Ni.A pressure-induced ferromagnetic to paramagnetic phase transition has been predicted in NiHe0.25 at about 218 GPa.It is found that under pressures,the magnetic property of Ni atoms is more strongly affected by He atom than by H atom and that the behaviour of He atom in Ni are completely different from that of H atom,like the bonding characteristics and the electron transfer.     

压力对六角密堆结构金属锂弹性的影响

 采用密度泛涵理论第一原理赝势方法,利用应力和应变的关系计算了压力下六角密堆结构金属锂的弹性常数。计算结果显示,C₁₂、C₁₃随着压力的增加而线性增加,而压力对C₄₄和C₆₆的影响并不大。在各个压力点C₃₃值都要比C₁₁的值大,表明金属锂在z方向的硬度要比x、y方向的硬度大。还发现在理论预测的结构相变区域,C₁₁和C₃₃有一个跳跃。通过对压缩波各向异性参数Δp和剪切波各向异性参数Δs₁、Δs₂的计算发现,零压下Δp＝1,并且高压下Δp值也接近1,表明压缩时金属锂表现出各向同性。Δs₁、Δs₂值远离1,并且随着压力的增加这种远离趋势不断增强,表现很强的剪切弹性各向异性。还讨论了压力对Cauchy关系和相对弹性常数的影响。     

高硬度超导三元碳化物的高温高压合成

采用高温高压合成手段,以纯度均在99.8%以上的钼粉、钨粉和石墨粉作为合成原料,在压强5.0GPa、温度2 000K、保温时间60min的条件下成功制备出MoWC_2样品。利用X射线衍射仪、扫描电子显微镜、透射电子显微镜、显微硬度仪、综合物性测量系统和热重-差热分析仪对合成样品进行了物性表征。结果表明:合成的MoWC_2晶体为六角结构,其空间群为P6-m2;晶粒大小为1~4μm,结晶质量良好;MoWC_2的收敛硬度值为15.3GPa;氧化温度为450℃;温度低于6.8K时体现超导电性。MoWC_2的轨道杂化很强,因而具有较高的硬度和抗氧化性。同时,MoWC_2费米面处态密度和德拜温度较高,使其成为一种超导材料。由此可知,MoWC_2是一种兼具超导性、耐热性和较高硬度的硬质超导多功能材料。     

Pressure-induced superconducting ternary hydride H3SXe: A theoretical investigation

In general, heavy elements contribute only to acoustic phonon modes, which are less important for the superconductivity of hydrides. However, it was revealed that the heavier elements could enhance the phonon-mediated superconductivity in ternary hydrides. In the H₃S–Xe system, a novel H₃SXe compound was discovered by first-principle calculations. The structural phase transitions of H3SXe under high pressures were studied. The R-3m phase of H₃SXe was predicted to appear at pressures above 80 GPa, which transitions to C2/m, P-3m1, and Pm-3m phases at pressures of 90, 160, and 220 GPa, respectively. It has been anticipated that the Pm-3m-H₃SXe phase with a similar structural feature as that of Im-3m-H₃S is a potential high-temperature superconductor with a T_c of 89 K at 240 GPa. The T_c value of H₃SXe is lower than that of H₃S at high pressure. The “H₃S” host lattice of Pm- 3m-H₃SXe is a crucial factor influencing the T_c value. The Xe atoms could accelerate the hydrogen-bond symmetrization. With the increase of the atomic number, the T_c value linearly increases in the H₃S–noble-gas-element system. This indicates that the superconductivity can be modulated by changing the relative atomic mass of the noble-gas element.     

金属Nb中H的量子行为研究

采用基于密度泛函原理的赝势平面波方法,计算了H在Nb晶体中的势场.通过求解H在该势场中的Schrdinger方程,得到了H的振动状态.计算结果表明,H的基态和第一激发态是局域的,第二激发态是非局域的,可以在T点之间迁移以及做4T/6T环运动. 关键词： 第一性原理 金属氢化物 量子振动     

Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study

Crystal structures and optical properties of the δ-O2 phase and the ε-O8 phase have been investigated by using the ab initio pseudopotential plane-wave method. It is found that the phase transition is of the first order with a discontinuous volumetric change from the antiferromagnetic δ-O2 phase to the nonmagnetic ε-O8 phase, consistent with the experimental findings. The energy band calculations show that the direct band gap changes into an indirect band gap after the phase transition. The apparent change in the optical properties can be used for identifying the phase transition from δ-O2 to ε-O8.     

一套高温高压原位拉曼散射、布里渊散射测量系统

本文描述了一套利用激光加热技术、金刚石对顶砧高压技术,集成共聚焦拉曼光谱测量、六通道布里渊散射光谱测量、以及黑体辐射光谱测温,成功搭建起来的高温高压原位拉曼散射、布里渊散射的光学测量系统。利用该系统,并结合薄膜沉积金属、光刻技术改进了金刚石对顶砧中样品的装填方法,解决了样品透明不易加热的问题。已利用该系统得到液态氩在0.85 GPa常温状态下和14.58 GPa熔融状态下的体声速分别为1.85 Km/s和5.19 Km/s。     

紫外激光和压力共同作用下C60-peapod的聚合相变研究

采用气相扩散方法将C₆₀分子填充到单壁碳纳米管(SWNTs)中，制备出高填充比率的豆荚形纳米材料C₆₀@SWNT，又称为peapod.用金刚石对顶砧(DAC)装置获得高压，在高压下同时利用紫外激光处理样品，通过激光和压力的共同作用研究了C₆₀分子在碳管内的聚合相变.在21.5GPa高压下，同时紫外激光(325nm)照射30min后，拉曼光谱表明C₆₀分子在碳管内发生了聚合，形成一维链状O相聚合结构，且该相变是不可逆的. 关键词： 60 peapod')" href="#">C₆₀ peapod 紫外激光 高压 拉曼光谱     

Nb2H的电子结构和相互作用

应用基于密度泛函理论的赝势-平面波方法研究了Nb2H的电子结构和H原子占据点之间的关系.计算结果表明:由4个Nb近邻构成的四面体中心点(T点)为H的稳定俘获点,而由6个Nb近邻构成的八面体中心点(O点)则为相互作用势的极大值点,是不稳定点.相邻T点间存在低能量通道,具有鞍点(S点)结构.在T点及近邻低能通道上,H的1s能级展宽较弱,Nb的4d,5s带部分向下延展,与H带杂化后形成孤立带.当H由T向O移动时,孤立的杂化带向金属价带靠近,带隙逐渐消失.H处于完整宿主晶格中的T点时,布里渊区Г点处的光学声子结构色散较强,而在远离Г点处的色散很弱.H在T点邻域及T-T通道上的电子结构稳定性和声子的色散关系表明,H倾向于以稳定负离子形式存在.