CoFe2O4纳米颗粒的结构、磁性以及离子迁移

聚乙烯醇(PVA)溶胶凝胶法制备出CoFe₂O₄纳米微粉，用X射线衍射研究了铁氧体纳米颗粒的结构.测量了CoFe₂O₄纳米颗粒80—873 K的变温穆斯堡尔谱，发现纳米颗粒的磁转变温度范围为793—813 K，比块体材料的磁性转变温度要低.CoFe₂O₄纳米颗粒的德拜温度θ_A=674 K，θ_B=243 K，比块体材料要小.CoFe₂O₄纳米颗粒超精细场H_f随温度的变化符合T^3/2+T^5/2定理.当温度较高时，平均同质异能移IS随温度的升高而减小，并呈线性关系. 关键词： 纳米颗粒 磁性 穆斯堡尔谱     

常压下固态KNO2热力学性质的密度泛函理论研究

采用密度泛函理论结合准谐德拜模型研究常压下300~725 K间KNO₂立方结构的热力学性质,重点分析常压下定压热容、定容热容、熵、德拜温度、体膨胀系数、平衡体积和体弹模量随温度的变化.结果显示,常压下计算的定压热容随温度的变化与实验数据符合较好,而计算的熵与实验数据相差较大.计算得到KNO₂的平均体膨胀系数约为1.837 8×10^-5K^-1,常温下(300 K)KNO₂的德拜温度约为667.13K.     

CeO2热力学性质的第一原理研究

使用第一性原理方法结合准谐德拜模型研究压力0~30 GPa,温度0~2 000 K,二氧化铈立方结构的热力学性质,包括常压下平衡体积V、体弹模量B₀、热容c_p和熵S随温度的变化以及不同压强下热容c_p、熵S、德拜温度Θ,体膨胀系数α与温度的关系.常压下计算的热容c_p和熵S随温度的变化与实验数据符合很好.     

高压下TiAl3结构及热动力学性质的第一性原理研究

采用平面波赝势密度泛函理论研究了钛铝系金属间化合物TiAl₃的结构性质, 计算值与实验值及其他理论值相符合. 通过准谐德拜模型研究了TiAl₃的热动力学性质, 计算得到了相对体积(V/V₀)与压强和温度的关系, 以及不同温度和压强下的热膨胀系数和热容. 与TiAl的计算结果进行对比, 发现随着温度的升高, TiAl的热膨胀系数增大的速度高于TiAl₃, 且随着压强的增大温度效应减弱; TiAl₃的热容值近似为TiAl的热容值的2倍. 关键词： 结构性质 热动力学性质 第一性原理 高压     

ZrV2结构、弹性和热力学性质的第一性原理计算

采用基于密度泛函理论的第一性原理平面波赝势方法研究ZrV₂的晶体结构和弹性,利用准谐Debye模型计算在不同温度(T=0~1200 K)和不同压强(P=0~20 GPa)下ZrV₂的热力学性质,包括弹性模量与压强,热熔与温度,以及热膨胀系数与温度和压力的关系.结果表明:计算的ZrV₂晶格常数与实验值符合较好,晶体材料的弹性常数随着压力增加而增加;在一定温度下,相对体积、热熔随着压强的增加而减小,德拜温度、弹性模量随着压强的增加而增加,且高压下温度对ZrV₂热膨胀系数的影响小于压强的影响.     

聚酰亚胺/铜纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚酰亚胺/铜纳米颗粒复合物的形态结构、 热力学性质、力学特性进行计算, 分析其随模拟温度和纳米颗粒尺寸的变化规律. 模拟结果表明, 聚酰亚胺/铜纳米颗粒复合物为各向同性的无定形态结构, 铜纳米颗粒与聚酰亚胺基体之间通过较强的范德华作用结合在一起使结构更加稳定, 铜纳米颗粒表面多个原子层呈现无定形状态, 在铜颗粒和聚酰亚胺基体之间形成界面层, 界面区域随颗粒尺寸和温度的增加分别减小和增加. 聚酰亚胺/铜纳米颗粒复合物的等容热容随着颗粒尺寸增大而明显增高, 随温度变化比聚酰亚胺体系更为缓慢, 在较低温度下较小颗粒尺寸复合物的热容比聚酰亚胺体系更低. 聚酰亚胺/铜纳米颗粒复合物的热压力系数随颗粒尺寸增加而显著增大, 比聚酰亚胺体系的热压力系数更小, 且随温度升高而减小的程度要小得多. 聚酰亚胺/铜纳米颗粒复合物的热力学性质表现出明显的尺度效应, 温度稳定性明显高于聚酰亚胺体系. 聚酰亚胺/铜纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚酰亚胺体系更低的杨氏模量和泊松比, 随温度升高分别减小和增大, 与聚酰亚胺体系随温度的变化趋势相反, 且杨氏模量的温度稳定性显著提高, 同时泊松比随纳米颗粒尺寸增大而减小, 具有明显的尺度效应. 加入铜纳米颗粒形成复合物可获得与聚酰亚胺体系显著不同的力学新特性. 关键词： 分子动力学模拟 聚合物纳米复合物 聚酰亚胺 纳米颗粒     

ZrH_2结构与热力学性质

基于密度泛函理论,采用全势线性缀加平面波加局域轨道方法和广义梯度近似研究了ZrH2的结构与弹性性质。结果表明:在基态条件下,ZrH2的晶格常数计算值与实验值及其它理论值相当吻合。在考虑声子作用的前提下,采用准谐德拜模型成功获得了不同条件下(0~50 GPa,0~1 300 K)ZrH2的热容、热膨胀系数和德拜温度等热力学性质。结果表明:定压热容预测值随温度升高而增大,并逐渐接近佩蒂特-杜隆极限;随压强增加,德拜温度呈增加趋势;随温度增加,德拜温度呈减小趋势;在压强一定的条件下,热膨胀系数随温度的升高而增大,且在高温高压条件下,热膨胀系数的增加趋势变缓。     

Fe39.4－xCo40Si9B9Nb2.6Cux纳米晶合金的有效磁各向异性研究

采用多晶材料趋近饱和定律研究了非晶Fe_39.4-xCo₄₀Si₉B₉Nb_2.6Cu_x(x=0.5,1,1.5) 合金在不同温度纳米晶化后的有效磁各向异性常数〈K〉.结果表明， Cu含量较低(x=0.5)时，纳米晶粒较大并且在较低的退火温度(550℃)下析出硬磁相，〈K〉随退火温度T_a升高显著增加；随着Cu含量的增加，有效地细化了晶粒，并且抑制了硼化物的析出，〈K〉明显减小.讨论了〈K〉与晶粒尺寸D及初始磁导率的关系. 关键词： 纳米晶 有效磁各向异性 磁导率 FeCo基合金     

高压下立方BC_3的力学和热力学性质

采用基于密度泛函理论的第一性原理赝势方法,系统地研究了立方BC_3在常压和高压下的晶格常数和力学性质,包括弹性常数、弹性模量和力学各向异性。利用准简谐近似下的德拜模型研究了高温高压条件下的热力学性质。研究结果表明:常压下立方BC_3具有较大的弹性模量和力学各向异性;高压下,立方BC_3的晶格常数、弹性常数和弹性模量显著增加。热力学性质的计算结果表明,立方BC_3具有较高的德拜温度,其摩尔定容热容和摩尔定压热容在高温高压条件下呈现明显的变化。立方BC_3的德拜温度随着压力的增大而增加,但随着温度的增大而明显减小。     

基于graphene条带的硅纳米结构

采用分子动力学模拟方法研究了graphene条带上生长硅纳米结构的过程,分析了不同温度下硅原子在graphene条带边沿生成的新型纳米结构.研究表明,随机分布的硅原子吸附到锯齿型graphene条带边沿在不同的温度T下可生成不同类型的硅纳米结构：300K≤T<2000K时形成无规则的团簇,2000K≤T≤2800K时形成单原子链结构,2800K<T<3900K时形成含缺陷的硅链结构,T≥3900K时硅原子逐渐替代条带边沿的碳原子直至graphene条带破坏.而硅原子吸附到扶手椅型graphene条带边沿在300K≤T<3000 K内仅能形成非链状的不定型的硅纳米结构. 关键词： graphene 硅 纳米结构 分子动力学模拟     

On the effective Debye temperatures of the C60 fullerite

The effective Debye temperatures Θ_eff determined for solids by different physical methods have been analyzed and compared. Attention has been focused on the original parameter of the Debye theory of heat capacity, i.e., the translational calorimetric Debye temperature Θ _c ^t (0), and the X-ray Debye temperature Θ _x in the framework of the Debye-Waller theory for the C₆₀ fullerite. It has been established that the true Debye law T ³ is satisfied for the C₆₀ fullerite over a very narrow range of temperatures: 0.4 K ≤ T ≤ 1.8 K. For this reason, the experimental Debye temperatures Θ _c ^t (0) obtained for the C₆₀ fullerite by different authors in the range T > 4.2 K are characterized by a large scatter (by a factor of ∼5). It has been revealed that the value Θ _c ^t (0) = 77.12 K calculated in this paper with the use of the six-term Betts formula from the harmonic elastic constants $ \tilde C_{ijkl} $ \tilde C_{ijkl} of the C₆₀ single crystal in the limit T = 0 K is closest to the true Debye temperature. It has been demonstrated using the method of equivalent moments that the real spectral frequency distribution of translational lattice vibrations g(ω) for the C₆₀ fullerite deviates from a parabolic distribution. The effective Debye temperatures Θ_eff involved in applied problems of thermodynamics of crystals and elastic scattering of different radiations from lattice vibrations have been determined. The quantitative measure of anharmonicity of translational and librational lattice vibrations of the C₆₀ fullerite has been determined. This has made it possible to empirically evaluate the lattice thermal conductivity κ of the C₆₀ fullerite at T ≈ 300 K: κ(300) = 0.80 W (m/K), which is in good agreement with the experimental thermal conductivity κ_exp = 0.78 W (m/K) at T ≈ 250 K.     

Non-Debye behaviours of heat capacities of cubic II–VI materials

On the basis of an appropriate four-oscillator version of a representative dispersion-related hybrid model we perform detailed analyses of isobaric heat capacity data available for cubic ZnS, ZnSe, ZnTe, CdTe, HgSe, and HgTe. Characteristic non-Debye behaviours of the C_p(T) data sets under study, which are manifested above all in form of non-monotonic dependences (maxima) of the respective C_p(T)/T³ curves in the cryogenic region, are described in terms of two Einstein oscillators for short-wave transversal acoustic (TA) phonons in combination with relatively weak components of Debye and non-Debye type due to long-wave acoustic phonons. This prominent non-Debye feature is represented alternatively in the form of non-monotonic dependences (minima) of conventional Debye temperature curves, Θ_D(T). The close correlation between the low-temperature asymptotic (decreasing vs. increasing) sections of Θ_D(T) vs. C_p(T)/T³ curves is described by simple algebraic formulae. The maxima positions of the latter are shown to be nearly proportional to the centre of gravity positions of the respective TA phonon spectra sections. The inherent non-Debye nature of the whole phonon density of states (PDOS) spectra is shown to find its global expression in characteristic snakelike shapes of the equivalent, moment-related phonon energy curves.     

Thermal and magnetic properties of DyB62 at low temperatures

Temperature dependences of heat capacity C_P(T) and magnetization M(T) of an icosahedral dysprosium boride (DyB₆₂) single crystal have been experimentally investigated in the temperature range of 2-300 K. The magnetic susceptibility χ(T) of DyB₆₂ follows Curie-Weiss law with a paramagnetic Curie temperature of −3.7 K, which implies that the antiferromagnetic interactions are dominant in this material and suggests the possibility of magnetic ordering at low temperatures. This conjecture is supported by the temperature dependence of heat capacity C_P(T), which decreases upon heating from 2 to 7 K. The heat capacity of DyB₆₂ at 2 K is analyzed as a sum of magnetic, Debye, two-level system and soft atomic potential components.     

Ab initio study of phase transition and thermodynamic properties of PtN

The transition phase of PtN from zincblende (ZB) structure to rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures under high pressure and temperature are obtained through the quasi-harmonic Debye model. The transition phase from the ZB structure to the RS structure occurs at the pressure of 18.2 GPa, which agrees well with other calculated values. Moreover, the dependences of the relative volume V/V₀ on the pressure P, the Debye temperature Θ and heat capacity C_V on the pressure P, together with the heat capacity C_V on the temperature T are also successfully obtained.     

Components of the low-temperature heat capacity of rare-earth hexaborides

The temperature dependence of heat capacity C _p(T) was studied for nine rare-earth hexaborides MB₆(M=La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, and Dy) at temperatures of 5–300 K. Using the correspondence principle for lattice heat capacities of isostructural compounds, the lattice contribution C ₁(T) and the excess contribution ΔC(T) to the heat capacity of the hexaborides were determined. The lattice heat capacity C ₁(T) is represented as the sum of the Debye contributions of the metal and boron sublattices: C ₁(T)=C _M (T)+6C _B(T). The Debye temperatures π_M and π_B of the metal and boron sublattices were determined. The anomalies in the excess heat capacity ΔC(T)=C _p (T)?C ₁(T) are related to the magnetic ordering effects, the Schottky contribution, and the Jahn-Teller effect.     

Transition phase and thermodynamic properties of GaN via first-principles calculations

The transition phase of GaN from zincblende (ZB) structure to rocksalt structure (RS) is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. We find that the transition phase from the ZB structure to the RS structure occurs at the pressure of 42.2 GPa, which is in good agreement with other calculated values. Moreover, the dependences of the relative volume V/V₀ on the pressure P, the Debye temperature Θ and heat capacity C_V on the pressure P, as well as the heat capacity C_V on the temperature T are also successfully obtained.     

Evidence for two superconducting gaps in the unconventional superconductor PrPt4Ge12

We report the results of magnetization measurements on the unconventional superconductor PrPt₄Ge₁₂ in its superconducting state. A distinct positive curvature is observed in the temperature dependence of the lower critical field H _C1(T) and the upper critical field H _C2(T) around 5.5?K. The zero field critical current density J _C(T, H?=?0) is found to vary nearly linearly with temperature. We argue that these observed features are due to the existence of two superconducting gaps in the material. The normalized superfluid density is estimated from the temperature dependence of H _C1. Our detailed analysis of the normalized superfluid density using a two-gap model indicates the presence of line nodes in the larger gap. The H _C2(T) line can be fitted with the Usadel equations, and the positive curvature in H _C2(T) is shown to be consistent with the two-gap picture of superconductivity.     

高压下TiC的弹性、电子结构及热力学性质的第一性原理计算

利用基于密度泛函理论的第一性原理平面波赝势方法 并结合准谐徳拜模型研究了NaCl结构的TiC在高压下的弹性性质、电子结构和热力学性质. 计算所得零温零压下的晶格常数、体弹模量及弹性常数与实验值符合得很好. 零温下弹性常数和弹性模量随压强增大而增大. 通过态密度和电荷密度的分析, Ti-C键随压强增大而增强. 运用准谐德拜模型, 成功计算了TiC在高温高压下的体弹模量、熵、热膨胀系数、徳拜温度、 Grüneisen参数和比热容. 结果表明压强对体弹模量、热膨胀系数和徳拜温度的影响大于温度对其的影响. 热容随着压强升高而减小, 在高温高压下, 热容接近Dulong-Petit极限.     

Heat capacity of the white pine biocarbon preform and the related biocarbon/copper composite

This paper reports on measurements in the 80–300-K temperature interval of the heat capacity at constant pressure C _p (T) of high-porosity amorphous white pine carbon preforms (biocarbon) prepared by pyrolysis (carbonization) at T _carb = 1000 and 2400°C in an argon flow. The dependences C _p (T) for biocarbon/copper composites based on the carbon preforms obtained have also been determined. It is shown that the mixture rule holds for the composites, i.e., that C _p (T) of the composite is a sum of the heat capacities of the constituent materials taken in the corresponding ratios. Phonon mean free paths for the white pine carbon preforms prepared at T _carb = 1000 and 2400°C have been calculated and used to estimate the size of the nanocrystallites contributing to formation of the carbon frameworks of these preforms.