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1.
2.
3.
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
4.
Nuclear Magnetic Resonance (NMR) was used to investigate the extrusion behaviour of PTFE pastes in a ram extruder. By means
of 1H-NMR imaging (MRI) it is possible to determine the local proton density and therefore, the local fluid concentration. The
19F-MRI provides the local solid concentration. Thus the local saturation and the local porosity can be calculated with the
information of the local fluid and solid concentration. Furthermore displacement profiles can be derived from NMR images by
means of correlation techniques without any preparation or marking of the pastes.
Received: 8 May 2000 Accepted: 1 May 2001 相似文献
5.
Patrick Dehornoy 《Algebra Universalis》2002,48(2):223-248
We solve the word problem of the identity x(yz) = (xy)(yz) by investigating a certain group describing the geometry of that identity. We also construct a concrete realization of the
one-generated free algebra relative to the above identity.
Received March 23, 2001; accepted in final form July 6, 2002. 相似文献
6.
The pure state space of Quantum Mechanics is investigated as Hermitian Symmetric Kähler manifold. The classical principles of quantum mechanics (Quantum Superposition Principle, Heisenberg Uncertainty Principle, Quantum Probability Principle) and Spectral Theory of observables are discussed in this non-linear geometrical context. 相似文献
7.
根据Co P非晶态合金结构的短程有序和结构中可能存在P -P相互作用的实验事实 ,选择了单磷原子簇模型ConP(n =1~ 5 )和双磷原子簇模型ConP2 (n =1~ 4 ) ,用密度泛函理论方法对其进行计算 .结果表明 ,在单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型体系中 ,Co原子供给P原子电子 ,与电负性规则一致 ,同时Co和P之间具较强化学作用 ,可以形成稳定的原子簇 ;而在双磷和单磷原子簇Co5P( 1) 模型体系中 ,形成的原子簇不稳定 ,采用单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型能较好地反映Co P非晶态合金的结构特点 . 相似文献
8.
This paper undertakes a systematic treatment of the low regularity local wellposedness and ill-posedness theory in Hs andHs for semilinear wave equations with polynomial nonlinearity in u and (e)u. This ill-posed result concerns the focusing type equations with nonlinearity on u and (e)tu. 相似文献
9.
We study the relation between the cohomology of general linear and symmetric groups and their respective quantizations, using Schur algebras and standard homological techniques to build appropriate spectral sequences. As our methods fit inside a much more general context within the theory of finite-dimensional algebras, we develop our results first in that general setting, and then specialize to the above situations. From this we obtain new proofs of several known results in modular representation theory of symmetric groups. Moreover, we reduce certain questions about computing extensions for symmetric groups and Hecke algebras to questions about extensions for general linear groups and their quantizations. 相似文献
10.
In this paper we continue to study the spectral norms and their completions ([4]) in the case of the algebraic closure $ \overline {\mathbb Q} $ of ? in ?. Let $ \widetilde{\overline{\mathbb{Q}}} $ be the completion of $ \overline {\mathbb Q} $ relative to the spectral norm. We prove that $ \widetilde{\overline{\mathbb{Q}}} $ can be identified with the R‐subalgebra of all symmetric functions of C(G), where C(G) denotes the ?‐Banach algebra of all continuous functions defined on the absolute Galois group G = Gal$ {\overline {\mathbb Q}} / {\mathbb Q} $. We prove that any compact, closed to conjugation subset of ? is the pseudo‐orbit of a suitable element of $ \widetilde{\overline{\mathbb{Q}}} $. We also prove that the topological closure of any algebraic number field in $ \widetilde{\overline{\mathbb{Q}}} $ is of the form $\widetilde{\mathbb{Q}[x]}$ with x in $ \widetilde{\overline{\mathbb{Q}}} $. 相似文献