纳米一维双原子晶体颗粒的原子均方位移和均方速度

应用作者与合作者已导出的纳米一维双原子晶体颗粒的位移-位移格林函数,推导了纳米一维双原子晶体颗粒的速度-速度格林函数,并在此基础上,应用涨落-耗散定理,推导了纳米一维双原子晶体颗粒的原子均方位移公式和原子均方速度公式.数值计算表明,纳米晶体颗粒表面原子的均方位移大于内部的原子均方位移,而表面原子的均方速度小于内部原子的均方速度;当纳米颗粒尺寸减小时,表面原子的均方位移和内部原子的均方位移都减小,而表面原子的均方速度和内部原子的均方速度几乎不发生变化;温度增大时,纳米晶体颗粒中各原子的均方位移和均方速度都增大,在高温极限,各原子的均方位移和均方速度与温度成正比.     

硅纳米晶体薄膜热膨胀性质的分子动力学研究

基于Stillinger-Weber势对硅纳米晶体薄膜的热膨胀性质进行了分子动力学模拟.研究表明,硅纳米晶体薄膜表面层原子的二聚现象引起薄膜收缩,而原子之间的非和谐势能引起薄膜膨胀;在约400K以下的低温段,由于硅纳米晶体薄膜表面层原子发生二聚的原子数目随温度的升高而明显增多,而原子间非和谐势能很小,故此时二聚主导热膨胀性质,热膨胀系数为负;在高温段(约400K以上),由于发生二聚的原子数目随温度升高不再显著地增加并渐趋于稳定,而原子间非和谐势能逐渐显著并主导热膨胀性质,故热膨胀系数为正.     

纳米晶体线的热膨胀性质

将原子间相互作用势的非谐项作为微扰,运用声子数表象中的晶格原子振动位移和晶格振动哈密顿公式,推导了纳米晶体线的热膨胀系数公式,并进行了数值计算.研究结果表明,纳米晶体线越细,其热膨胀系数越大.     

硅纳米晶体薄膜热膨胀性质的分子动力学研究

基于Stillinger-Weber势对硅纳米晶体薄膜的热膨胀性质进行了分子动力学模拟。研究表明,硅纳米晶体薄膜表面层原子的二聚现象引起薄膜收缩,而原子之间的非和谐势能引起薄膜膨胀;在约400K以下的低温段,由于硅纳米晶体薄膜表面层原子发生二聚的原子数目随温度的升高而明显增多,而原子间非和谐势能很小,故此时二聚主导热膨胀性质,热膨胀系数为负;在高温段（约400K以上）,由于发生二聚的原子数目随温度升高不再显著地增加并渐趋于稳定,而原子间非和谐势能逐渐显著并主导热膨胀性质,故热膨胀系数为正。     

纳米单原子链的热传导

根据Hardy能流密度公式、Kubo热导率公式,推导了纳米单原子链的热传导系数公式,并进行了数值计算.研究结果表明,纳米原子链的热传导系数小于无限长原子链的热传导系数,并且纳米原子链的长度越短,则热传导系数越小.这些现象可以作如下解释:原子链可以看作是一维晶格,格波在到达原子链端点时会发生反射,而改变了格波的能量传播方向,使能流密度降低,从而使纳米原子链的热导率小于无限长原子链的热导率.并且原子链越短,格波在到达原子链端点的过程中衰减越小,从而使反射格波的能流密度越接近于入射格波的能流密度,使能流密度更为降低,从而使纳米原子链的热导率更小.     

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。     

TS单晶非公度相变的研究

测量了 TS 单晶从77～300K 的介电常数和热膨胀系数,结果表明 TS 在发生非公度相变时介电常数和热膨胀系数均有反常,说明在相变过程中不仅侧链极性基团的取向发生变化,同时还存在原子的位移.     

Y(Co_(1-x)Cu_x)_5中子衍射研究

引言 RCo_5(R=Sm,Pr,Ce等稀土元素)热膨胀具有各向异性。沿c轴的热膨胀系数,在居里温度以下出现反常现象。但是对于RCo_5化合物,当用Cu部分取代Co以后,这种反常现象减弱,热膨胀趋于各向同性,见图1。 热膨胀反常是与自发磁化相联系的。对于铁磁性物体,因为交换作用与原子间距离有关,所以考虑平衡态的体积时,需要考虑交换能。交换作用对热膨胀的贡献可正(随温度降低原子间距变短)可负(随温度降低原子间距变大),这主要是取决于交换积分J对原子     

CoTiSb基体中Ni元素诱导的单自旋通道研究

沿半Heusler结构CoTiSb合金的[001]晶体学方向, 利用Ni元素连续替换一条原子链上的Ti, Sb原子, 在半导体性CoTiSb基体中设计了一系列均匀分布的Ni基单原子链阵列. 采用第一性原理方法, 研究了Ni基单原子链的电子结构和磁性质, 发现Ni-Sb单原子链具有高度自旋极化率和空穴导电特性, Ni-Ti及Ni-Ni单原子链具有100%的自旋极化率, 并且在CoTiSb基体中形成了以这种Ni基单原子链为中心的、尺寸非常小的单自旋纳米柱通道.     

Mn和Co线性单原子链填充Cu纳米管的稳定性和磁性

基于密度泛函理论框架下的第一性原理计算,系统地研究了过渡金属(TM)Mn和Co线性单原子链填充Cu纳米管所形成复合结构的稳定性和磁性.相对于孤立单原子链,复合结构的结合能大大增加,表明Cu纳米管的包裹使得Mn和Co单原子链的稳定性显著增强.随着管内TM原子间距的增加,Mn@CuNT复合结构表现出由反铁磁向铁磁的磁相变,而Co@CuNT复合结构则表现出由铁磁向反铁磁的磁相变.相对于自由单原子链,复合结构的磁晶各向异性能显著增强,且Cu纳米管的包裹使得Mn原子链的易磁化方向发生了改变.     

Thermal Expansion Coefficients of Thin Crystal Films

The formulas for atomic displacements and Hamiltonian of a thin crystal film in phonon occupation number representation are obtained with the aid of Green＇s function theory. On the basis of these results, the formulas for thermal expansion coefficients of the thin crystal film are derived with the perturbation theory, and the numerical calculations are carried out. The results show that the thinner films have larger thermal expansion coefficients.     

The linear thermal expansion of bulk nanocrystalline Al and SS304 at low temperature

The linear thermal expansions (LTE) of bulk nanocrystalline (NC) Al, 304 stainless steel (SS304) and their conventional coarse-grained poly-crystalline counterparts (CCPC) were studied by the strain gage method in four directions within rolling plane (for bulk NC SS304 and Al) and one direction (for their CCPC) from liquid nitrogen temperature to 300 K. LTE of bulk NC Al and SS304 in four directions were equal to or less than those of their CCPC. This result was different from the fact that the smaller thermal expansions of many other bulk nanocrystalline materials were larger than those of their CCPC. We had to conclude that the less linear thermal expansions of bulk NC SS304 and Al were attributed to their larger defects at grain boundaries and residual strain. However, the larger linear thermal expansions of many other NC materials resulted from two factors.     

Temperature dependent LEED study of Pb{1 1 1}

The thermal behavior of Pb{1 1 1} was studied using low-energy electron diffraction (LEED) in the temperature range 11–323 K. The surface interlayer spacings increase with temperature at about the same rate as the bulk up to 0.5 T_m, and then increase faster. The relaxation of the surface, which is larger than for other fcc {1 1 1} surfaces, is maintained in the temperature range studied. Although Pb has a larger expansion coefficient than other metals, the surface thermal expansion behavior is in line with other surfaces, and is consistent with harmonic interplanar potentials.     

由热学性质获取氩晶体原子间各阶力常数

本文基于晶格动力学和量子力学微扰理论推导了氩晶体的热膨胀系数和比热与原子间相互作用的各阶力常数之间的关系公式,在此基础上根据热膨胀系数和比热的数据计算了氩晶体内的原子间相互作用的各阶力常数,并根据这些力常数绘制了原子间相互作用势能曲线,经比对发现该势能曲线与Morse势能曲线能较好吻合,这表明,本文提出的从热膨胀系数和比热获取各阶力常数的方法是正确的。     

由热学性质获取氩晶体原子间各阶力常数

本文基于晶格动力学和量子力学微扰理论推导了氩晶体的热膨胀系数和比热与原子间相互作用的各阶力常数之间的关系公式,在此基础上根据热膨胀系数和比热的数据计算了氩晶体内的原子间相互作用的各阶力常数,并根据这些力常数绘制了原子间相互作用势能曲线,经比对发现该势能曲线与Morse势能曲线能较好吻合,这表明,本文提出的从热膨胀系数和比热获取各阶力常数的方法是正确的。     

Bi-velocity transport processes. Single-component liquid and gaseous continua

The present contribution supplements the previous findings regarding the need for two independent velocities rather than one when quantifying mass, momentum and energy transport phenomena in fluid continua. Explicitly, for the case of single-component fluids the present paper furnishes detailed expressions for the phenomenological coefficients appearing in the constitutive equations governing these bi-velocity transport processes. Whereas prior analyses furnished coefficient values only for the case of dilute monatomic gases using data from Burnett’s solution of the Boltzmann equation, the present study furnishes values applicable to all fluids, liquids as well as dense gases. Moreover, whereas prior coefficient calculations derived these values (for dilute monatomic gases) from Burnett’s solution of Boltzmann’s gas-kinetic equation, the latter a molecular theory, the present analysis derives the liquid- and gas-phase values from purely macroscopic data requiring knowledge only of the fluid’s coefficients of thermal expansion, isothermal compressibility, and thermometric diffusivity. In the dilute monatomic gas case common to both levels of analysis, the respective molecularly and macroscopically derived phenomenological coefficients are found to be in excellent agreement, confirming the credibility of both bi-velocity theory and the theory establishing the values of the phenomenological coefficients appearing in the constitutive relations derived therefrom. Whereas the preceding macroscopic calculations invoked Onsager’s reciprocal theorem relating coupled phenomenological coefficients, an alternative scheme is presented at the conclusion of the paper, one that reverses the usual order of things, at least in the present single-component fluid case. This alternate scheme enables Onsager’s nonequilibrium reciprocal relation, originally derived by him using molecular arguments, to be derived using purely macroscopic arguments originating from knowledge of Maxwell’s equilibrium reciprocal relations, the latter fundamental to equilibrium thermodynamics.     

PTS单晶的低温热膨胀系数

本文用电容法测量了PTS单晶从77—273K平行于分子链方向和垂直于分子链方向的热膨胀系数,实验观察到沿链方向的热膨胀系数在195K附近有突变,在200K附近出现负值。对此,我们作了定性的讨论。 关键词：     

Relation between the expansions of an external potential in spherical functions and spheroidal harmonics

Relations between the coefficients of the expansions of external potentials in spherical and spheroidal functions for finite bodies are derived. These formulas have a more compact and convenient form than those obtained by other authors.