Anomalous thermal expansion in alpha-titanium

We provide a complete quantitative explanation for the anisotropic thermal expansion of hcp Ti at low temperature. The observed negative thermal expansion along the c axis is reproduced theoretically by means of a parameter free theory which involves both the electron and phonon contributions to the free energy. The thermal expansion of titanium is calculated and found to be negative along the c axis for temperatures below approximately 170 K, in good agreement with observations. We have identified a saddle point van Hove singularity near the Fermi level as the main reason for the anisotropic thermal expansion in alpha-titanium.     

传感器电解质材料热膨胀性能和热稳定性变化规律研究

以ZrO2固体电解质材料为例,研究氧传感器电解质材料原子振动特点和热膨胀系数及其热稳定性随温度和时间的变化规律,探讨原子非简谐振动的影响。结果表明：原子振动的频率、阻尼系数,在简谐近似下为常数,在考虑到非简谐效应后随温度升高而增大;原子平均位移和热膨胀系数在简谐近似下为零,在考虑到非简谐效应后随温度升高而增大,随的时间的增长而减小;热膨胀性能稳定性温度系数随温度的升高而减小,随时间的增长而增大,即使用时间越长,材料的热膨胀性能稳定性越低;温度越高,热膨胀性能越稳定;非简谐情况下的原子振动的频率、阻尼系数和热膨胀系数与简谐近似下的差值随温度的升高而增大,即温度越高,非简谐效应越显著。     

X-ray studies on the thermal expansion of copper indium disulphide

The lattice parameters of the compound copper indium disulphide (CuInS₂) have been measured by x-ray diffraction. The data have been used to evaluate the coefficients of thermal expansion, perpendicular and parallel to the principal axis. The thermal expansion studies revealed the anisotropy between the axial expansion coefficients having a larger coefficient of expansion alonga axis than that alongc axis. The anisotropic thermal expansion of this compound is interpreted in terms of the thermal expansion of the Cu-S and In-S bonds.     

Microwave-assisted and thermal stepwise expansion of oxidized graphites

The results of studies of the thermal and microwave-assisted expansion of graphites oxidized with acids are presented. The expansion of oxidized graphites heated to 180–300°C for up to 30 min or exposed to microwave radiation for 3–60 s is demonstrated to be of stepwise character. The bulk density of oxidized graphites as a function of thermal expansion conditions and microwave irradiation duration is determined. The results of studies on the thermal expansion of polymer-oxidized graphite composite materials are reported. Optical microscopy is used to monitor changes in the mean diameter of the filler particles and the mean distances between them in composite materials based on PVC plastigel and low molecular silicone rubber upon heating to the point of emergence of electric conduction.     

具有负膨胀性能的磁性材料

文章综述了国内外近些年来在各种磁性材料研究中发现的具有显著异常热膨胀行为的磁性化合物,其中包括反钙钛矿结构类型的Mn3AX,Th2Zn17结构类型的R2Fe17-xMxCy和钙钛矿结构类型的R1-xAxMnO3等系列。运用磁学理论,定性分析了负膨胀产生机理,并从实际应用角度对今后此类材料的进一步研究提出了展望     

Measurement of thermal expansion coefficient of nonuniform temperature specimen

A new technique is developed to measure the longitudinal thermal expansion coefficient of C/C composite material at high temperature. The measuring principle and components of the apparatus are described in detail. The calculation method is derived from the temperature dependence of the thermal expansion coefficient. The apparatus mainly consists of a high temperature environmental chamber, a power circuit of heating, two high-speed pyrometers, and a laser scanning system. A long solid specimen is resistively heated to a steady high-temperature state by a steady electrical current. The temperature profile of the specimen surface is not uniform because of the thermal conduction and radiation. The temperature profile and the total expansion are measured with a high-speed scanning pyrometer and a laser slit scanning measuring system, respectively. The thermal expansion coefficient in a wide temperature range (1000 - 3800 K) of the specimen can therefore be obtained. The perfect consistency between the present and previous results justifies the validity of this technique.     

The thermal expansion of GaP below room temperature

The thermal expansion of GaP is estimated theoretically as a function of temperature using the experimental pressure dependence of elastic stiffness constants and phonon frequencies. The numerical values of the linear expansion coefficient and the Grüneisen constant do not become negative at low temperatures, contrary to other tetrahedrally bonded covalent solids. This positive thermal expansion of GaP at low temperatures is closely connected with the small values of the transverse acoustical mode Grüneisen parameter and with the large value of the metallic phase transition pressure from the linear correlation obtained by Weinstein.     

Soft manifold dynamics behind negative thermal expansion

Minimal models are developed to examine the origin of large negative thermal expansion in underconstrained systems. The dynamics of these models reveals how underconstraint can organize a thermodynamically extensive manifold of low-energy modes which not only drives negative thermal expansion but extends across the Brillioun zone. Mixing of twist and translation in the eigenvectors of these modes, for which in ZrW2O8 there is evidence from infrared and neutron scattering measurements, emerges naturally in our model as a signature of the dynamics of underconstraint.     

Zero thermal expansion in metal-organic framework with imidazole dicarboxylate ligands

Exploring new abnormal thermal expansion materials is important to understand the nature of thermal expansion. Metal-organic framework (MOF) with unique structure flexibility is an ideal material to study the thermal expansion. This work adopts the high-resolution variable-temperature powder x-ray diffraction to investigate the structure and intrinsic thermal expansion in Sr-MOF ([Sr(DMPhH₂IDC)₂]_n). It has the unique honeycomb structure with one-dimensional (1D) channels along the c-axis direction, the a-b plane displays layer structure. The thermal expansion behavior has strong relationship with the structure, ZTE appears in the a-b plane and large PTE along the c-axis direction. The possible mechanism is that the a/b layers have enough space for the transverse thermal vibration of polydentate ligands, while along the c-axis direction is not. This work not only reports one interesting zero thermal expansion material, but also provides new understanding for thermal expansion mechanism from the perspective of the structural model.     

The hydrogenation-dependent thermal expansion properties of hydrogenated graphene

Thermal expansion properties of hydrogenated graphene are investigated by performing the first-principles calculations. We find that both fully hydrogenated graphene (graphane) and half hydrogenated graphene (graphone) exhibit negative thermal expansion properties at low temperatures. Their thermal expansion behaviors display the hydrogenation-dependent features: hydrogenated graphene with boat-like structures possess better negative thermal expansion properties than those with chair-like structures. In particular, the graphane with boat-like structure shows giant negative thermal expansion, with thermal expansion coefficient of about ?4.1 × 10^-5 K^-1. Such different thermal behaviors are ascribed to different vibrational features, and the typical modes contributing to the negative thermal properties of the systems are addressed. Our results will be of importance for both fundamental understanding and the application of this family in nanodevices in the future.     

Lattice thermal expansion of silver indium disulphide

Lattice parameters of chalcopyrite type compound silver indium disulphide (AgInS₂) were determined as a function of temperature by the x-ray method in the temperature range 28 to 685°C. Using these data, the coefficients of thermal expansion,a _⊥ anda _‖, were evaluated by a graphical method. The temperature dependence ofa _⊥ anda _‖ is represented by a suitable equation. The anisotropic thermal expansion of AgInS₂ is explained in terms of the thermal expansion of the Ag-S and In-S bonds of the AgInS₂ lattice.     

Structural origin of negative thermal expansion in high-temperature silica polymorphs

The alpha and beta modifications of quartz and cristobalite silica have been successfully simulated using molecular dynamics simulations based on a single parametrization of a charge transfer three-body potential. The simulated alpha forms exhibit positive thermal expansion; it is almost zero for beta cristobalite up to 1500 K and slightly negative at higher temperatures, while a negative thermal expansion of beta quartz is observed immediately above the alpha-to-beta transition. A detailed analysis of atomic trajectories reveals that the origin of negative thermal expansion in the high-temperature beta forms of silica is a gradual reactivation of the same displacement mode that underlies the transformation between the alpha and beta modifications.     

The thermal expansion of axial metals

The thermal expansion of axial metals is surveyed with particular reference to recent very low temperature data for zinc, cadmium, magnesium, β-tin, indium, bismuth and antimony. For a given solid, the independent thermal expansion coefficients α_⊥ and α_‖ are conveniently compared at low temperatures by plotting α_⊥/T ³ and α_‖/T ³ against T. The plots show clearly how contraction in one principal symmetry direction ensues from rapid expansion in the other direction. The Grüneisen functions γ_⊥ and γ_‖ are discussed for each solid using data from lattice-dynamical models and neutron-diffraction measurements. They show how features of the individual thermal expansions arise from a combination of vibrational, elastic and electronic effects. For these solids and for zirconium, titanium, yttrium and thallium the larger of γ_⊥ and γ_‖ at high temperatures is that referring to strains in the direction of the stronger forces (judged from the axial ratio). At lower temperatures the inequality reverses, except for tin, implying that the highest normal-mode frequencies depend most strongly on strain in the direction of the stronger forces. More experimental studies of thermal expansion at the lowest temperatures are desirable, as well as more second and third-order elastic constant data. Theoretical work is needed on realistic lattice models applicable to non-cubic metals.     

Small-slope expansion for thermal and reflected radiation from a rough surface

Small-perturbation and small-slope expansions are applied and compared for calculation of thermal emission from a rough sea surface and reflected sky radiation. The comparison shows that the expansions are identical. This permits us to use the small-perturbation expansion to calculate microwave thermal radiation from the ocean instead of the two-scale model and the small-slope expansion. At grazing observation angles multiple scattering and shadowing become crucial and high-order terms of the expansion must be taken into account. This imposes a limitation on the applicability of the small-slope approximation.     

Burning rate of homogeneous energetic materials with thermal expansion and varying thermal properties in the condensed phase

We present a study of the one-dimensional flame structure of combusting solid propellants that focuses on the effects of thermal expansion and variable thermal properties in the condensed phase. A nonlinear heat equation is derived for a burning thermo-elastic solid with temperature-dependent specific heat, thermal expansion, and thermal conductivity coefficients. It is solved for different modelling approximations both analytically and numerically. Explicit expressions are derived for the regression rate of the propellant surface as functions of surface temperature and thermal expansion parameters. A simple one-step reaction model of the gas phase is used to study the full structure of propellent flame and illuminate the influence of temperature-dependent material properties on the regression rate, surface temperature, and flame stand-off distance. Results are displayed for HMX and compared with experimental data and numerical simulation with fair success.     

Zero thermal expansion in a nanostructured inorganic-organic hybrid crystal

There are very few materials that exhibit zero thermal expansion (ZTE), and of these even fewer are appropriate for electronic and optoelectronic applications. We find that a multifunctional crystalline hybrid inorganic-organic semiconductor, beta-ZnTe(en)(0.5) (en denotes ethylenediamine), shows uniaxial ZTE in a very broad temperature range of 4-400 K, and concurrently possesses superior electronic and optical properties. The ZTE behavior is a result of compensation of contraction and expansion of different segments along the inorganic-organic stacking axis. This work suggests an alternative route to designing materials in a nanoscopic scale with ZTE or any desired positive or negative thermal expansion (PTE or NTE), which is supported by preliminary data for ZnTe(pda)(0.5) (pda denotes 1,3-propanediamine) with a larger molecule.     

Linear dependence of the phonon thermal resistance of nonmetallic crystals on the isobaric thermal strain

This paper reports on the results of investigations into the thermal resistance W and thermal expansion coefficient β for single-crystal samples of Si, SiO₂, Al₂O₃, and NaCl. The available experimental data on the thermal resistance and thermal expansion coefficient for materials with different types of interatomic bonding and different Landau criteria for convection are analyzed. It is demonstrated that the reduced phonon thermal resistance is equal to the isobaric thermal strain at any temperature.     

Anharmonicity and quantum effects in thermal expansion of an Invar alloy

We have investigated the anharmonicity and quantum effects in the Invar alloy Fe(64.6)Ni(35.4) that shows anomalously small thermal expansion. We have performed Fe and Ni K-edge extended x-ray-absorption fine-structure spectroscopic measurements and the computational simulations based on the path-integral effective-classical-potential theory. The first nearest-neighbor (NN) shells around Fe show almost no thermal expansion, while those around Ni exhibit meaningful but smaller expansion than that of fcc Ni. At low temperature, the quantum effect is found to play an essentially important role, which is confirmed by comparing the quantum-mechanical simulations to the classical ones. The anharmonicity (asymmetric distribution) clearly exists for all the first NN shells as in normal thermal expansion systems, implying the breakdown of the direct correspondence between thermal expansion and anharmonicity.     

On a negative thermal expansion in heavy fermion systems

We explain negative thermal expansion observed in some heavy fermion systems at low temperatures within a two-component Fermi-liquid picture: α may become negative if Fermi-level falls on a region of steep increase in the density-of-states. The results obtained account for the correlation between the sign of thermal expansion and that of thermopower, and give certain information about the band structure of these systems.     

The critical thermal expansion of gadolinium

Measurements have been made of the critical thermal expansion of single crystals of gadolinium, prepared by solid state electrotransport processing. Although the expansion data can be fitted to a simple power law with exponents λ⁺=?0.25, γ^?=?0.33, these values are not predicted by theory and a discontinuity remains at T_c=293.620K. It is suggested that the results relate to a region of crossover to uniaxial dipolar behaviour.