Y3Al5O12的热输运性质的第一性原理研究

基于密度泛函微扰理论（DFPT）结合模守恒赝势方法进行晶格动力学模拟.得到了钇铝石榴石（YAG）的声子态密度、分波声子态密度和声子的色散谱.利用第一Brillouin区的特殊点取样方法,计算了YAG的比热容和布局数平均的声子群速度.在非谐相互作用下,利用Fermi黄金公式结合第一Brillouin区的特殊点取样方法,得出了YAG非谐声子平均自由程.综合考虑了两种声子散射机制,得到了YAG陶瓷的热导率.结果表明,对于YAG陶瓷,在低温时,晶界散射将对热阻起主要作用;在高于一定温度时,三声子相互作用对热阻的贡献将占主导地位.同时也从理论上证明了Sato等提出的在室温以上,YAG陶瓷与单晶的热导率的差异可以忽略的观点.所得到的热导率、比热容随温度的变化与实验结果很好地符合.     

Bi4Se3薄膜的声子结构及电声子相互作用的第一性原理研究

基于密度泛函微扰理论,运用第一性原理研究两种终结面的Bi₄Se₃薄膜的声子结构和电-声子相互作用.结果表明两种终结面的Bi₄Se₃薄膜体系都是动力学稳定的. Bi₄Se₃薄膜中插入的Bi₂双原子层与Bi₂Se₃五原子层的声子投影态密度并不完全匹配,这会阻碍部分声子的输运,降低热导,从而有利于提高材料的热电性能.另外,两种终结面的Bi₄Se₃薄膜的电-声子耦合系数都不太大（约0.278）,有利于制备基于室温工作的电子学器件.     

Y3Al5O12∶Ce3+的余辉和热释光特性

高温固相法合成了Ce³⁺掺杂的Y₃Al₅O₁₂ (YAG)样品,研究了样品的结构、光致发光和热释发光性质. X射线衍射分析结果表明合成样品为YAG纯相,稀土离子的少量掺杂不改变基质YAG的结构. 荧光光谱测试表明在高温空气气氛下Y_2.95Al₅O₁₂ ∶Ce⁴⁺_0.05制备过程中存在Ce⁴⁺关键词： 长余辉 高温热释光 缺陷     

LiNH2 的晶格动力学、介电性质和热力学性质第一性原理研究

采用基于密度泛函理论的平面波赝势方法,在局域密度近似下采用线性响应的密度泛函微扰理论计算了LiNH₂的晶格动力学、介电性质和热力学性质,得到了布里渊区高对称方向上的声子色散曲线和相应的声子态密度,分析了 LiNH₂的红外和拉曼活性声子频率,同时给出它的介电张量和玻恩有效电荷张量. 研究表明,LiNH₂存在小的各向异性,计算所得结果与实验值和其他理论值符合较好.最后,利用得到的声子态密度进一步预测了LiNH₂的热力学性质 关键词： 密度泛函理论 晶格动力学 热力学性质 第一性原理计算     

Yb:Y2O3透明陶瓷的光学性能研究

介绍了一种基于纳米粉末真空烧结技术的新型固体激光材料——Yb：Y₂O₃多晶陶瓷的制备工艺、物理化学特性、能级结构和光谱特性，并与Yb：YAG单晶进行了对比.采用紧凑型有源镜激光器(CAMIL)的抽运方式，验证了Yb：Y₂O₃透明陶瓷的激光输出性能.在35W的最大抽运功率下，得到波长1078 nm，功率10.5 W 的连续激光输出，斜率效率达到37.5%.实验中还观察到激光输出波长随抽运功率增加而红移以及随输出耦合镜变化而漂移的现象.Yb：Y₂O₃多晶陶瓷是一种理想的激光材料，不仅具有与Yb：YAG单晶同样优秀的物理化学性能和光谱特性，而且其热导率和发射带宽约为Yb：YAG单晶的两倍，非常适合于高亮度激光器和超短脉冲激光器领域的发展应用. 关键词： 2O₃陶瓷')" href="#">Yb:Y₂O₃陶瓷 陶瓷激光器 透明陶瓷     

二元氧化物Yb3TaO7的非晶状热传导机理

具有非晶状热导率的固体材料在热能转换和热管理应用中备受青睐.因此,揭示晶体材料的非晶状热传导机理对于开发和设计低热导率材料至关重要.本文运用原子模拟方法揭示了萤石结构二元简单晶体Yb₃TaO₇的非晶状低热导率的物理机理.研究发现,萤石Yb₃TaO₇的低热导率主要是由O-Yb和O-Ta之间的原子间结合力相差较大引起的.这种相差较大的原子键可以极大地软化声子模式,从而抑制声子输运.振动模式分解显示,萤石Yb₃TaO₇中的大多数声子模式位于Ioffe-Regel极限以下,表现出强烈的扩散特征.萤石Yb₃TaO₇中绝大部分(> 90%)的热流是通过扩散模式而不是传播模式传输.因此,萤石Yb₃TaO₇中的热传导表现出独特的类非晶特性.同时发现,萤石Yb₃TaO₇中的光学声子模式在热传导中发挥着重要的作用.本文对于原子间结合力与低热...     

BaVS3晶格动力学研究

采用基于密度泛函理论的平面波赝势方法,在局域密度近似下采用线性响应的密度泛函微扰理论研究了具有六角结构的BaVS₃化合物的晶格动力学性质,得到了整个声子谱.计算得到的Γ点拉曼频率和实验数据进行了比较,其中E²_2g模、A_1g模和实验测量值符合得比较好.对于E³_2g模,采用线性响应计算的结果与实验值差别较大.对该模应用冻结声子方法研究后认为差异主要是由于E³_2g模的较强的非谐性引起的.此外V原子在平面内的振动模E¹_2u出现了虚频.虚频的出现预示着六角相的BaVS₃结构的不稳定性,从而很好地解释了该材料由六角相到正交相的结构相变. 关键词： 晶格动力学 密度泛函 赝势方法 3')" href="#">BaVS₃     

Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究

基于密度泛函理论的第一性原理方法,系统研究了Ga和Sb纳米线的电子能带结构和声子结构以及电子-声子耦合(EPC)作用.通过对声子的完整Brillouin区分析来研究纳米线的结构稳定性.结果表明,所考察的纳米线显示出不稳定性,不稳定声子波矢远离Brillouin区中心.与通常的Peierls变形机理相比,不稳定的横向声子模会导致一种无开口带隙的相变.Sb比Ga纳米线的EPC要强很多,并且横向变形导致的锯齿形结构使纳米线中的电子-声子相互作用增加了几个数量级.     

六方系InAlGaN晶体的长波长光学声子研究

利用拉曼散射实验方法对六方系InAlGaN晶体的光学声子进行了测量,同时利用修正随机元素同向位移模型对其光学声子与组分的关系进行了理论模拟。结果表明InAlGaN晶体的E₁与A₁光学声子分支都表现为单模行为,测量得到的In_xGa_0.45-xAl_0.55N晶体的A₁(LO)声子与计算结果一致。对In_xAl_0.42-xGa_0.58N晶体的A₁(LO)声子的计算结果与Cros的测量结果进行了对比,两者也相符。     

Dy3Al5O12磁热性质研究

用量子理论计算了Dy₃Al₅O₁₂的晶场能谱、Zeeman劈裂能级和波函数. 在外磁场H_e为0<H_e<9 T, 温度为3<T<42 K 范围内, 计算了该晶体的磁矩、磁熵变, 计算结果与相关实验数据吻合较好. 该计算结果表明, Dy₃Al₅O₁₂内磁性离子间的交换作用非常微弱, 可以忽略. 从理论上给出了绝热退磁过程中温度变化ΔT与T的关系, 并与Gd₃Ga₅O₁₂晶体进行了比较, 发现不同外磁场下, Dy₃Al₅O₁₂和Gd₃Ga₅O₁₂的低温制冷性能在不同温区有差别. 在进行低温(T<10 K)制冷时, 若外磁场较低, 选择Dy₃Al₅O₁₂作为磁制冷材料较好; 若外磁场较高, 选择Gd₃Ga₅O₁₂作为磁制冷材料较好.     

Phonon density of states and phonon dispersion of superconducting MgB2

For the superconductor MgB2, we have calculated the phonon density of states (DOS), phonon dispersion and Eliashberg function throughout the Brillouin zone (BZ), using an empirical potential model. The calculated values are consistent with the theoretical and experimental values. The calculated results show our empirical potential model is available for MgB2.     

铁基氟化物超导体SrFe_(1-x)Co_xAsF(x=0,0.125)声子特性的第一性原理计算研究

采用基于第一性原理的平面波赝势方法,计算了铁基氟化物及其钴掺杂超导体SrFe1-xCoxAsF(x=0,0.125)在四方非磁态与正交条纹反铁磁态下的声子谱(声子色散曲线、声子态密度)及电-声子耦合常数.计算发现:条纹反铁磁相互作用下的自旋-声子耦合效应强于电-声子耦合作用使声子谱的宽度减小;自旋效应使声子的有效质量增加导致条纹反铁磁态下Fe原子与As原子的耦合振动频率减小.另外,掺杂和自旋效应是提高电-声子耦合常数的两个有效方法,但计算所得超导转变温度远小于实验测量值,表明铁基超导电性非简单的电-声子耦合配对机理.     

Mechanical and dynamical stability of TiAsTe compound from ab initio calculations

The first-principles calculations are employed to provide a fundamental understanding of the structural features and relative thermodynamical, mechanical and phonon stability of TiAsTe compound. The calculated lattice parameters are in good agreement with available experimental results. We have computed elastic constants, its derived moduli and ratios that characterize mechanical properties for the first time. The calculated elastic constants indicate that these materials are mechanically stable at ambient condition. The minimum thermal conductivities of TiAsTe are calculated using both Clarke’s model and Cahill’s model. Furthermore, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Young’s modulus and shear modulus. Our results suggest strong elastic anisotropy for this compound. Additionally, the phonon spectra and phonon density of states are also obtained and discussed. The full phonon dispersion calculations confirm the dynamic stability of TiAsTe.     

A method to calculate the thermal conductivity of HMX under high pressure

A method based on Debye theory is developed to calculate the thermal conductivity of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The phonon–phonon interaction model is built up for solid HMX. The phonon lifetime formula is derived by the phonon–phonon scattering mechanism, and the thermal conductivity tensor is derived by the phonon dispersion model. The thermal conductivities of α/β/δ-HMX are calculated in the temperature range 0–700?K and pressure range of 0–10?GPa. The phonon softening process of HMX is investigated. We have proven that the Debye frequency and thermal conductivity tend to 0 at the phonon softening point. A physical picture of the phonon–phonon interaction, phonon lifetime and phonon softening is built up.     

TATB晶体声子谱及比热容的第一性原理研究

利用第一性原理并结合vd W-DF2范德瓦耳斯力校正研究了TATB(C6H6O6N6)晶体声子谱及比热容.采用冷冻声子法计算了TATB晶体声子谱和声子态密度,发现在2.3 THz附近TATB声子态密度最大,证实了太赫兹光谱实验观察到的2.22 THz附近的强吸收峰.基于声子态密度研究了振动模式对比热容的贡献,分析结果表明,常温下0—27.5 THz频段振动模式贡献了比热容的93.7%.同时比较了升温过程中振动模式对比热容的贡献,指出TATB热分解的引发键是C—NO_2键断裂的可能性更大.     

有限温度下二维Heisenberg铁磁系统的声子衰减

在二维正方Heisenberg铁磁系统的基础上建立了磁振子-声子相互作用模型. 利用松原格林函数理论研究了系统的声子衰减，计算了布里渊区的主要对称点线上的声子衰减曲线. 发现在第一布里渊区，在Δ线上，横向声频支声子无衰减，在Z线上，纵向声频支声子无衰减；横向声频支声子衰减比纵向声频支声子衰减至少大一个数量级，并讨论了各项参数的变化对横向声频支声子衰减与纵向声频支声子衰减的影响. 根据声子衰减与声子寿命的关系，声子衰减与声子态密度的关系，可以讨论横向声频支声子与纵向声频支声子的寿命与态密度. 关键词： 磁振子-声子相互作用 横向声频支声子衰减 纵向声频支声子衰减 声子寿命     

An ab initio investigation of vibrational,thermodynamic, and optical properties of Sc_2AlC MAX compound

The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2 Al C are calculated using density functional theory(DFT). The structural properties of Sc_2AlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy(F), internal energy(E), entropy(S), and specific heat capacity(Cv) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.     

Phonon density of states in nanocrystalline<Superscript>57</Superscript>Fe

The Born-von Karman model is used to calculate phonon density of states (DOS) of nanocrystalline bcc Fe. It is found that there is an anisotropic stiffening in the interatomic force constants and hence there is shrinking in the nearest-neighbour distances in the nanophase. This leads to additional vibrational modes above the bulk phonons near the bottom of the phonon band. It is found that the high energy phonon modes of nanophase Fe are the surface modes. The calculated phonon DOS closely agree with the experimental data except a peak at 37 meV. The calculated phonon dispersion relations are also compared with those of the bulk phonons and anomalous behaviour is discussed in detail. The specific heat in nanophase enhances as compared to bulk phase at low temperatures and the calculated Debye temperature Θ_D agrees with the experimental results. It is predicted that the nanocrystalline Fe may consist of about 14 GPa pressure     

Dynamical stability and phase transition of ZrC under pressure

A comprehensive first principles study of structural, elastic, electronic, and phonon properties of zirconium carbide (ZrC) is reported within the density functional theory scheme. The aim is to primarily focus on the vibrational properties of this transition metal carbide to understand the mechanism of phase transition. The ground state properties such as lattice constant, elastic constants, bulk modulus, shear modulus, electronic band structure, and phonon dispersion curves (PDC) of ZrC in rock-salt (RS) and high-pressure CsCl structures are determined. The pressure-dependent PDCs are also reported in NaCl phase. The phonon modes become softer and finally attain imaginary frequency with the increase of pressure. The lattice degree of freedom is used to explain the phase transition. Static calculations predict the RS to CsCl phase transition to occur at 308?GPa at 0?K. Dynamical calculations lower this pressure by about 40?GPa. The phonon density of states, electron–phonon interaction coefficient, and Eliashberg's function are also presented. The calculated electron–phonon coupling constant λ and superconducting transition temperature agree reasonably well with the available experimental data.     

石墨带的晶格动力学研究

基于晶格动力学理论,采用力常数模型,计算了石墨带的声子色散关系、振动模式密度和比热.计算结果表明,石墨带的声子谱特征介于一维碳纳米管和二维石墨片之间.扶手椅型和锯齿型石墨带的中、高频声子支分别与锯齿型和扶手椅型碳纳米管的类似.由于声子限域效应,低频声子支随着石墨带带宽的改变出现明显的频移现象.振动模式密度在高频区几乎不敏感于带宽,而低频区的峰位随着带宽的增加而逐渐向低频移动.此外,无论是在低温还是高温,比热都随着带宽的增加而逐渐降低,呈现量子尺寸效应.在300K时,比热可以拟合成C_V=C_Vg+A/n,其中C_Vg为石墨片的热容,而A/n项反映了石墨带中边缘效应对比热的影响. 关键词： 石墨带 声子色散关系 比热