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1.
We employ a first-principles plane wave method with the
relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter
(HGH) scheme in the frame of DFT to calculate
the equilibrium lattice parameters and the thermodynamic properties of
AlB2 compound with hcp structure. The obtained lattice parameters are in
good agreement with the available experimental data and those calculated by
others. Through the quasi-harmonic Debye model, obtained successfully are
the dependences of the
normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized
primitive cell volume V/V0 on pressure P, the variation of the thermal
expansion α with pressure P and temperature T, as well as the Debye
temperature \ThetaD and the heat capacity CV on pressure P and
temperature T. 相似文献
2.
We study the induced measure obtained from a 1-step Markov measure, supported by a topological Markov chain, after the mapping of the original alphabet onto another one. We give sufficient conditions for the induced measure to be a Gibbs measure (in the sense of Bowen) when the factor system is again a topological Markov chain. This amounts to constructing, when it does exist, the induced potential and proving its Hölder continuity. This is achieved through a matrix method. We provide examples and counterexamples to illustrate our results. 相似文献
3.
Shinji Takesue 《Journal of statistical physics》1989,56(3-4):371-402
This is the first part of a series devoted to the study of thermodynamic behavior of large dynamical systems with the use of a family of fully-discrete and conservative models named elementary reversible cellular automata (ERCAs). In this paper, basic properties such as conservation laws and phase space structure are investigated in preparation for the later studies. ERCAs are a family of one-dimensional reversible cellular automata having two Boolean variables on each site. Reflection and Boolean conjugation symmetries divide them into 88 equivalence classes. For each rule, additive conserved quantities written in a certain form are regarded as a kind of energy, if they exist. By the aid of the discreteness of the variables, every ERCA satisfies the Liouville theorem or the preservation of phase space volume. Thus, if an energy exists in the above sense, statistical mechanics of the model can formally be constructed. If a locally defined quantity is conserved, however, it prevents the realization of statistical mechanics. The existence of such a quantity is examined for each class and a number of rules which have at least one energy but no local conservation laws are selected as hopeful candidates for the realization of thermodynamic behavior. In addition, the phase space structure of ERCAs is analyzed by enumerating cycles exactly in the phase space for systems of comparatively small sizes. As a result, it is revealed that a finite ERCA is not ergodic, that is, a large number of orbits coexist on an energy surface. It is argued that this fact does not necessarily mean the failure of thermodynamic behavior on the basis of an analogy with the ergodic nature of infinite systems. 相似文献
4.
燃煤烟气中AsSePb的形态分布及SCl元素对其形态分布的影响 《燃料化学学报》2003,48(11):1298-1309
基于化学热力学平衡分析方法,计算分析了燃煤烟气中重金属As、Se、Pb的形态分布规律,研究了S、Cl等元素对As、Se、Pb的形态分布规律的影响。结果表明,氧化性气氛下,As以As2O5、As4O6、AsO等氧化物的形式存在;Se主要以SeO2形式存在;Pb在1000 K以下主要是固态PbSO4,1200 K以上为气态PbO。还原性气氛下,As在较低温度时为固态As2S2,900-1400 K以As2、AsS、AsN气体共存,2000 K以上全部转化为气态AsO。Se在1100 K以下主要以气态H2Se存在,1100 K开始生成SeS和Se2气体,1800 K时主要是气态Se和少量气态SeO;Pb在中低温时主要是PbS,1800 K以上气态Pb为主要存在形态。S在还原性气氛下增大了AsS(g)、PbS(g)、SeS(g)的比例,氧化性气氛下对As、Se、Pb形态分布基本无影响;Cl无论在氧化还是还原气氛下对As、Se影响均较小,但对Pb的形态分布影响较大。 相似文献
5.
现代热力学的完整分类系统--非平衡非耗散热力学新领域 总被引:1,自引:0,他引:1
在同一体系中同时有多个不可逆过程时,不可逆过程之间会有相互影响,原来的非自发过程有可能在其他自发过程的影响下得以进行,这种现象就称为热力学耦合或反应耦合,长期以来,经典热力学把热力学第二定律的等式作为平衡体系的充分必要条件,其中隐含了一个前提性的假定,即经典热力学的对象只限于非耦合的体系,摈弃这一隐含的前提性假定以后,热力学自身就发展成为一个现代热力学的完整学术体系,适用于任何宏观体系(包括极其复杂的生命体系),现代热力学的完整学术体系中包含了一个崭新的非平衡非耗散热力学新领域,由于该领域属于热力学第二定律的等式部分,因此可以定量计算,并得到一系列理论计算的非平衡相图,与文献上报道的激尖低压金刚石合成等的大量实验数据相符。 相似文献
6.
Complexes of adenine, AdH, with cobalt, nickel and copper chlorides were prepared and their thermodynamic functions were determined.
The complexing processes are endothermic in nature. The thermal behaviour of complexes was followed up by using TG and DTA
analyses. The stoichiometry of thermal decomposition of the investigated complexes was suggested.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
7.
Perfluorocarboxylic thioesters RFC(O)SR (RF=CF3(CF2)j, R=CH3(CH2)i, i andj=0–5) were studied for the first time by GLC on packed columns using SE-30, SKTFT-50X, and XE-60 as the stationary phase.
The values of thermodynamics functions of sorption were calculated. The correlations between these functions and the molecular
structures as well as the conditions of analysis were established. The insertion of the S atom into the molecules of derivatives
of perfluorocarboxylic acids causes a decrease in the contribution of the orientation interaction and an increase in the dispersion
interaction of thioesters with the stationary phases compared to esters and amides of perfluorocarboxylic acids studied previously.
For Part 1, see Ref. 1.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1165–1168, June, 1997. 相似文献
8.
9.
Erik Aurell 《Journal of statistical physics》1990,58(5-6):967-995
I study poles and zeros of zeta functions in one-dimensional maps. Numerical and analytical arguments are given to show that the first pole of one such zeta function is given by the first zero ofanother zeta function: this describes convergence of the calculations of the first zero, which is generally the physically interesting quantity. Some remarks on how these results should generalize to zeta functions of dynamical systems with pruned symbolic dynamics and in higher dimensions follow. 相似文献
10.
Michael K. -H. Kiessling 《Journal of statistical physics》1990,59(5-6):1157-1186
The canonical equilibrium measure of classical two-component Coulomb matter with regularized interactions is analyzed in a finite volume. It is shown that, in the mean-field regime, the one-particle density is inhomogeneous on a new characteristic length scale inh. For a system ofN positive andN negative particles, inh and the characteristic length scale of correlations corr (=Debye screening length) are related via inh=(2N)1/2 corr. The major conceptual conclusion that is drawn from this is that one needs two nontrivial complementary thermodynamic limits to define the equilibrium thermodynamics of two-component Coulomb systems. One of them is the standard thermodynamic limit (infinite volume), where one takesN, corr fixed. Its complementary limit is characterized byN, inh fixed, and is a finite-volume inhomogeneous mean-field limit. The most prominent new feature in the mean-field thermodynamic limit, which is absent in the standard thermodynamic limit, is an anomalous first-order phase transition where the Coulomb system explodes or implodes, respectively. The phase transition is connected with the existence of a metastable plasma phase far below the ionization temperature. 相似文献