高压下不同结构的Zr_3N_4的弹性性质的第一性原理计算

用基于平面波赝势密度泛函理论的第一性原理方法研究了高压下空间群为I4-3D,Pna21和Pnam的三种结构的Zr_3N_4的弹性性质,获得了这三种物质在高压下的体弹模量B,剪切模量G,杨氏模量E,泊松比,B/G等力学性质.结果表明,在高压下这三种结构的Zr_3N_4都是保持力学稳定的,且这三种结构的Zr_3N_4在各个方向的可压缩性是各向异性的.三种结构的Zr_3N_4对应的体弹模量、剪切模量和杨氏模量都是随着压强的增大而增大.其中空间群为I4-3D的Zr_3N_4有最好的抵抗体积压缩、变形和线性压缩的能力.泊松比和B/G的数据表明三种结构在此压强范围内均有较好的延展性,高压下空间群为Pna21和Pnam的Zr_3N_4延展性更好.研究结论对理论研究和实验有一定参考价值.     

L12型铝合金的结构、弹性和电子性质的第一性原理研究

运用第一性原理方法研究了L12型铝合金相Al3Sc和Al3Zr的晶体结构、电子结构和弹性.结合能和形成能的计算表明,两种合金具有较强的合金化能力,且Al3Zr较Al3Sc具有更强的结构稳定性.电子结构分析表明,费米能级以下较多的价电子数决定了Al3Zr具有较强的结构稳定性.计算并分析比较了两种合金相的单晶弹性常数(C11,C12和C44)以及多晶弹性模量(体弹性模量B、剪切模量G、杨氏模量Y、泊松比ν和各向异性因子A).通过对比实验和其他理论计算结果,进一步分析和解释了两种合金相的力学性质.     

Cu掺杂β-Si3N4的力学性能和电子结构的第一性原理研究

采用基于密度泛函的第一性原理方法研究了(Si_3-xCu_x)N₄(x=0,0.25,0.5,0.75,1)晶体的稳定性、力学性能和电子结构,分析了Cu掺杂对β-Si₃N₄力学性能的影响机制.结果表明,(Si_3-xCu_x)N₄为热力学稳定结构,Cu掺杂降低了β-Si₃N₄的稳定性.由弹性常数和Voigt-Reuss-Hill近似看出,(Si_3-xCu_x)N₄满足波恩力学稳定性判据,Cu掺杂使得β-Si₃N₄的体模量、剪切模量和杨氏模量降低,当x=0时,(Si_3-xCu_x)N₄的体模量、剪切模量和杨氏模量最大,分别为234.3 GPa、126.7 GPa和322.1 GPa.根据泊松比和G/B值判断出(...     

高压下超导体YBa2Cu3O7弹性性质的第一性原理研究

通过从头算密度泛函理论研究了YBa2Cu3O7的结构和弹性性质。发现c轴最容易压缩。另外,我们还计算了各种弹性性质与压强的关系,例如弹性模量,剪切模量,杨氏模量,泊松比。最后,我们获得了不同压强下的德拜温度和声速。     

氮化铂在高压下的相变及弹性性质的第一原理计算

用PBE形式下的广义梯度近似（GGA）赝势平面波方法研究了氮化铂的结构相变以及弹性性质,计算了氮化铂的氯化钠（B1）、氯化铯（B2）、闪锌矿（B3）、纤维矿（B4）等四种结构并应用高压下的焓与压强的关系,得出在常温常压下B4结构是最稳定的结构,这与Yu 等人得的结果一致,且 B4→B1及B1→B2的相变压强分别发生在36.7 GPa和 185.4 GPa,同时,研究了B4结构在高压的弹性性质,发现弹性常数、体模量、剪切模量、压缩波速、剪切波速以及德拜温度均随着压强的增大而单调增大     

P掺杂YVO_4电子结构和弹性性能的第一性原理研究

基于密度泛函理论(DFT)的第一性原理平面波超软赝势平面波方法,在零压的条件下,建立了未掺杂以及P原子取代V原子的YVO_4与YV_(0.75)P_(0.25)O_4模型,然后对模型进行了电子结构和弹性性能的计算.计算结果表明:锆英石结构YVO_4与YV_(0.75)P_(0.25)O_4在零压下是稳定的;YV_(0.75)P_(0.25)O_4属于延展性材料,具有大的弹性各项异性特征,YV_(0.75)P_(0.25)O_4的体积模量、剪切模量、杨氏模量分别为136.61 GPa、62.14 GPa、161.87 GPa,泊松比为0.303,研究结果表明P掺杂能减少YVO_4的体积模量,并且增大其剪切模量与杨氏模量.     

高压下NH_4ClO_4结构、电子及弹性性质的第一性原理研究

研究高压下NH_4ClO_4的结构和性质对于NH_4ClO_4在固体推进剂和炸药的安全应用具有重要意义.采用基于色散校正密度泛函理论的第一性原理方法,研究了0—15 GPa静水压力下NH_4ClO_4的晶体结构、分子结构、电子性质和弹性性质,计算结果与实验值具有较好的一致性.在压强为1,4和9 GPa时,NH_4ClO_4的晶体参数、键长和分子构型等均出现不连续变化,说明了在压强作用下结构发生变化.随着压强增加,氢键增多且作用增强,由分子内氢键向分子内和分子间的氢键转变;导带态密度峰值增加,电子局域性增强,晶体内N-H和Cl-O共价键作用增强,带隙增大,不同相变区域内带隙呈线性关系.0—15 GPa条件下NH_4ClO_4的弹性常数满足力学稳定性标准,采用Voigt-Reuss-Hill方法计算了体积模量B,剪切模量G和杨氏模量E,根据Cauchy压力和B/G值,说明NH_4ClO_4属于韧性材料,随着压强增加韧性增强.     

高压下超导体YBa_2Cu_3O_7弹性性质的第一性原理研究(英文)

通过从头算密度泛函理论研究了YBa2Cu3O7的结构和弹性性质.发现c轴最容易压缩.另外,我们还计算了各种弹性性质与压强的关系,例如弹性模量,剪切模量,杨氏模量,泊松比.最后,我们获得了不同压强下的德拜温度和声速.     

氮化铂在高压下的相变及弹性性质的第一原理计算

用PBE形式下的广义梯度近似（GGA）赝势平面波方法研究了氮化铂的结构相变以及弹性性质，计算了氮化铂的氯化钠（B1）、氯化铯（B2）、闪锌矿（B3）、纤维矿（B4）等四种结构并应用高压下的焓与压强的关系，得出在常温常压下B4结构是最稳定的结构，这与Yu 等人得的结果一致，且 B4→B1及B1→B2的相变压强分别发生在36.7 GPa和 185.4 GPa，同时，研究了B4结构在高压的弹性性质，发现弹性常数、体模量、剪切模量、压缩波速、剪切波速以及德拜温度均随着压强的增大而单调增大     

第一性原理研究Mg2 Si同质异相体的结构、电子结构和弹性性质

在第一性原理框架下,采用赝势平面波方法研究了三种Mg₂Si同质异相体的晶胞结构、电子结构和弹性性质随压强的变化关系.研究发现,反萤石结构Mg₂Si、反氯铅矿结构Mg₂Si和Ni₂In型Mg₂Si分别在压强为0-7 GPa,7.5-20.2 GPa和21.9-40 GPa范围内能够保持结构稳定.计算获得了不同压强下Mg₂Si的弹性常数、体模量、剪切模量、杨氏模量、泊松比和各向异 关键词： 态密度 电子结构 弹性常数 第一性原理     

Segmented structures

A new mathematical structure is introduced, to be calledsegmented structure, defined by the assumption that for any pair of its pointsx, y a subset is defined, reasonably identifiable as the segment joiningx andy. The reason for such a research is the existence of a physically reasonable way of defining the segment joining two points of space-time. Thus, a powerful enough structure of space-time arises, which appears as deducible on physically reasonable grounds.Work supported in part by C.N.R.     

Diffraction from modulated structures I. Periodically modulated structures

The calculation of the diffraction amplitude from the periodical distribution of a finite number of zones extending in one direction is presented. The formulae for the diffraction amplitude of a single zone in terms of its structure parameters and for the diffraction amplitude of an array of zones embedded in the matrix for various types of modulation are given.     

Generalized holomorphic structures

We investigate generalized holomorphic structures in generalized complex geometry. We find that a generalized holomorphic vector bundle carries a generalized complex structure on its total space if some additional conditions hold. We prove that generalized holomorphicity is equivalent to the integrability of a distribution on the total space, and a family of linear Dirac structures associated with this distribution is a generalized complex structure if a further condition holds. Under the same condition, we also prove that local generalized holomorphic frames exist around a regular point.     

半导体低维体系简介

介绍了量子阱、量子线、量子点、半导体超晶格、二维电子气等典型的低维半导体结构及其性质和分析方法。     

A model of Piron's preparation-question structures in Ludwig's selection structures

We give a model of the basic Jauch-Piron (JP) approach to quantum physics, i.e., of preparation-question structure (with four basic axioms and without axioms C, P, A), in terms of Ludwig's selection structure; in the latter structure the primitive notion of individual sample of a physical entity is formally described (without making reference to any probability concept). Once we interpret Piron's concept of question in Ludwig's context of a selection structure, we find that there is no difficulty in formalizing notions such as performable together questions; moreover, results such as = or ()= can be formally proved. We develop the theory along the lines of the JP approach; the set of JP propositions is derived and it turns out to be a complete lattice, as happens in Piron's theory, but with a different physical interpretation of the lattice operations. Finally, we study some connections between the standard Ludwig foundation and our approach.     

Universal incommensurate structures

Certain phase transitions in quasiperiodic systems are characterized byuniversal structures. In these cases the functional form of the order parameter corresponding to the modulated phase,P(r), is determined by the symmetry properties of the system and is independent of the details of the associated Landau-Ginzburg model. Here we consider a simple one-dimensionalXY-like model corresponding to this type of phase transition. The universal modulated structure of this model is calculated numerically at various points along the critical line.     

Generalized holomorphic structures

We define the notion of generalized holomorphic principal bundles and establish that their associated vector bundles of holomorphic representations are generalized holomorphic vector bundles defined by M. Gualtieri. Motivated by our definition, several examples of generalized holomorphic structures are constructed. A reduction theorem of generalized holomorphic structures is also included.     

Dirac structures in Lagrangian mechanics Part II: Variational structures

Part I of this paper introduced the notion of implicit Lagrangian systems and their geometric structure was explored in the context of Dirac structures. In this part, we develop the variational structure of implicit Lagrangian systems. Specifically, we show that the implicit Euler–Lagrange equations can be formulated using an extended variational principle of Hamilton called the Hamilton–Pontryagin principle. This variational formulation incorporates, in a natural way, the generalized Legendre transformation, which enables one to treat degenerate Lagrangian systems. The definition of this generalized Legendre transformation makes use of natural maps between iterated tangent and cotangent spaces. Then, we develop an extension of the classical Lagrange–d’Alembert principle called the Lagrange–d’Alembert–Pontryagin principle for implicit Lagrangian systems with constraints and external forces. A particularly interesting case is that of nonholonomic mechanical systems that can have both constraints and external forces. In addition, we define a constrained Dirac structure on the constraint momentum space, namely the image of the Legendre transformation (which, in the degenerate case, need not equal the whole cotangent bundle). We construct an implicit constrained Lagrangian system associated with this constrained Dirac structure by making use of an Ehresmann connection. Two examples, namely a vertical rolling disk on a plane and an $L$–$C$ circuit are given to illustrate the results.     

Unfolding designable structures

Among an infinite number of possible folds, nature has chosen only about 1000 distinct folds to form protein structures. Theoretical studies suggest that selected folds are intrinsically more designable than others; these selected folds are unusually stable, a property called the designability principle. In this paper we use the 2D hydrophobic-polar lattice model to classify structures according to their designability, and Langevin dynamics to account for their time evolution in the presence of shear flow. We demonstrate that, among all possible folds, the more designable ones are easier to unfold due to their large number of surface-core bonds.