Intrinsic stability of quasicrystals under the generation of Frenkel pairs

Under irradiation metastable quasicrystals undergo a phase transition to an amorphous state. This transition can be reversed by annealing. As in normal crystalline materials the phase transition is considered to be triggered by generation and recombination of vacancies and interstitial atoms (Frenkel pairs). We have classified the possible Frenkel defects in a metastable monatomic quasicrystal with respect to geometric and energetic properties. With numerical simulation we have studied the behaviour of the quasicrystal under a load of Frenkel defects for various defect concentrations. We find three ranges of behaviour: up to 5% defects per atom the structure remains icosahedral, in a middle range it stays disordered icosahedral or it becomes either disordered or perfect crystalline, depending on the implementation of the defects. If there are more than 10% defects the structure becomes irreversibly amorphous. We finally compare our results with experimental data.     

Phase diagram of a random tiling quasicrystal

We study the phase diagram of a two-dimensional random tiling model for quasicrystals. At proper concentrations the model has 8-fold rotational symmetry. Landau theory correctly gives most of the qualitative features of the phase diagram, which is in turn studied in detail numerically using a transfer matrix approach. We find that the system can enter the quasicrystal phase from many other crystalline and incommensurate phases through first-order or continuous transitions. Exact solutions are given in all phases except for the quasicrystal phase, and for the phase boundaries between them. We calculate numerically the phason elastic constants and entropy density, and confirm that the entropy density reaches its maximum at the point where phason strains are zero and the system possesses 8-fold rotational symmetry. In addition to the obvious application to quasicrystals, this study generalizes certain surface roughening models to two-dimensional surfaces in four dimensions.     

First-principles prediction of a decagonal quasicrystal containing boron

We interpret experimentally known B-Mg-Ru crystals as quasicrystal approximants whose deterministic decoration of tiles by atoms can be extended quasiperiodically. Experimentally observed disorder corresponds to phason fluctuations. First-principles total energy calculations find many distinct tilings close to stability and suggest a phase transition from a crystalline state at low temperatures to a high temperature state characterized by tile fluctuations. We predict B38Mg17Ru45 forms a metastable decagonal quasicrystal that may be thermodynamically stable at high temperatures.     

Al86-xFe14+x准晶相合金的M?ssbauer谱

本文研究了Al_86-xFe_14+x(x=0,2,4,6,8.5)准晶相合金的M?ssbauer谱,结果表明对x=0的Al₈₆Fe₁₄合金中以decagonal准晶相为主,谱拟合结果为两套面积积分比为1.69,近于黄金分割的亚谱组成,支持了准晶相为两种“Penrose”多面体组成的观点。当x增加时,出现的晶态含量增加;x=8.5时,几乎全部为晶态Al₃Fe相。 关键词：     

Unique melting behavior in phase-change materials for rewritable data storage

Ge2Sb2Te5 (GST) is a technologically very important phase-change material for rewritable optical and electrical storage because it can be switched rapidly back and forth between amorphous and crystalline states for millions of cycles by appropriate pulsed heating. However, an understanding of this complicated phenomenon has not yet been achieved. Here, by ab initio molecular dynamics, we unravel the reversible phase transition process of GST. The melting of rocksalt-structured GST is unique in that it forms two-dimensional linear or tangled clusters while keeping order in the perpendicular direction. It is this specific character that results in the fast and reversible phase transition between amorphous and crystalline and hence rewritable data storage.     

Analytic solutions to a finite width strip with a single edge crack of two-dimensional quasicrystals

In this paper, we investigate the well-known problem of a finite width strip with a single edge crack, which is useful in basic engineering and material science. By extending the configuration to a two-dimensional decagonal quasicrystal, we obtain the analytic solutions of modes I and II using the transcendental function conformal mapping technique. Our calculation results provide an accurate estimate of the stress intensity factors K_I and K_II, which can be expressed in a quite simple form and are essential in the fracture theory of quasicrystals. Meanwhile, we suggest a generalized cohesive force model for the configuration to a two-dimensional decagonal quasicrystal. The results may provide theoretical guidance for the fracture theory of two-dimensional decagonal quasicrystals.     

Self-assembly of monatomic complex crystals and quasicrystals with a double-well interaction potential

For the study of crystal formation and dynamics, we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a decagonal, and a dodecagonal quasicrystal are self-assembled. In the case of the quasicrystals, the particles reorder by phason flips at elevated temperatures. During annealing, the entropically stabilized decagonal quasicrystal undergoes a reversible phase transition at 65% of the melting temperature into an approximant, which is monitored by the rotation of the de Bruijn surface in hyperspace.     

Balancing strength and plasticity of dual-phase amorphous/crystalline nanostructured Mg alloys

The dual-phase amorphous/crystalline nanostructured model proves to be an effective method to improve the plasticity of Mg alloys. The purpose of this paper is to explore an approach to improving the ductility and strength of Mg alloys at the same time. Here, the effect of amorphous phase strength, crystalline phase strength, and amorphous boundary(AB) spacing on the mechanical properties of dual-phase Mg alloys(DPMAs) under tensile loading are investigated by the molecular dynamics simulation method. The results confirm that the strength of DPMA can be significantly improved while its excellent plasticity is maintained by adjusting the strength of the amorphous phase or crystalline phase and optimizing the AB spacing. For the DPMA, when the amorphous phase(or crystalline phase) is strengthened to enhance its strength, the AB spacing should be increased(or reduced) to obtain superior plasticity at the same time. The results also indicate that the DPMA containing high strength amorphous phase exhibits three different deformation modes during plastic deformation with the increase of AB spacing. The research results will present a theoretical basis and early guidance for designing and developing the high-performance dual-phase hexagonal close-packed nanostructured metals.     

Transition temperature to crystal phase of Al86Mn14 quasicrystal ultrafine particles determined by direct observation and characterization of surface oxide layer

Al–Mn quasicrystal ultrafine particles can be produced by the advanced gas evaporation method (AGEM), which is a method of preparing ultrafine alloy particles by coalescence growth among the particles near the evaporation sources. We investigated the phase transition temperature from a quasicrystal to a stable crystal, by examining successive electron diffraction patterns of an ultrafine particle in an in situ experiment using a transmission electron microscope. In spite of the report that the Al₈₆Mn₁₄ quasicrystal transforms into the crystal phase at around 400–670 °C on thin film specimens, the quasicrystal ultrafine particle transformed at 800 °C, i.e., the quasicrystal ultrafine particle is more stable. Since the cross-sectional view of the surface oxide layer of the quasicrystal ultrafine particles can be easily observed, the surface oxides of η-Al₂O₃ and MnO were characterized as a result of the oxidation of residual atoms on the surface of the produced alloy particles including the quasicrystals. The conditions required for Al–Mn quasicrystal ultrafine particle formation by the AGEM can be estimated under the cooling rate of 10⁵ K/s.     

How do quasicrystals grow?

Using molecular simulations, we show that the aperiodic growth of quasicrystals is controlled by the ability of the growing quasicrystal nucleus to incorporate kinetically trapped atoms into the solid phase with minimal rearrangement. In the system under investigation, which forms a dodecagonal quasicrystal, we show that this process occurs through the assimilation of stable icosahedral clusters by the growing quasicrystal. Our results demonstrate how local atomic interactions give rise to the long-range aperiodicity of quasicrystals.     

AlCuFe quasicrystals: Local electronic properties of these new industrial materials

We present room temperature ⁵⁷Fe Mössbauer centre (isomer) shift and electric field gradient (EFG) results in the Al_100-x-yCu_xFe_y icosahedral-quasicrystalline (i-) and crystalline phases. We have investigated the local electronic properties and atomic order along the existence domains of the quasicrystalline and approximant phases given by two close-lying parallel lines in the concentration diagram: the I-line, where the quasicrystal is stable, and the A-line, where the rhombohedral approximant is stable, and other high-order approximants (orthorhombic and pentagonal) as well as the quasicrystal phase are metastable. We have also studied a series of intermediate concentrations situated between the I- and A-lines retained in the metastable i-phase by quenching. It is found that the centre shift and EFG are linearly correlated to each other over the range of compositions and structures for both the I- and A-lines as well as the intermediate samples. This correlation results from systematic changes in the orbital occupations on Fe atoms with composition. We have investigated as well the new low-order cubic approximant phase containing Si. The results for this phase fall near to but not on the correlation line indicating small changes in the atomic binding as compared to the i- and high order approximant phases. In addition, we have studied several non-approximant phases which lie close to these phases in composition. The results for the non-approximant structures do not fall near the correlation line, indicating very different atomic binding.     

Mössbauer study of the stability of quasicrystalline phases: Al78Fe22 and Al82Fe18

A quasicrystal of Al-Fe with a stoichiometric composition very close to a crystalline phase is shown to transform to the crystalline phase with simple thermal cycling from 300 K through 78 K and 300 K.     

Diamagnetic enhancement in amorphous semiconductors

We analyse the diamagnetic susceptibility χ of a model two-dimensional semiconductor both in crystalline and amorphous phases using a linear combination of hybrids model. We show that the large diamagnetic enhancement in amorphous Si and Ge is due to the reduction of the Van Vleck type paramagnetic term.     

典型高分子材料的固体核磁共振研究

本论文通过固体核磁共振（NMR）谱及动力学参量的测量,并结合X-射线衍射技术和DSC测量等研究了两种典型高分子材料的相结构、链的运动以及相与相之间的关系.  乙烯-醋酸乙烯共聚物( EVA) 是最主要的乙烯共聚物之一. 研究发现,EVA的相组成非常复杂,共有5个不同的组分. 除了PE中所观察到的常规单斜晶相和刚性的正交晶相外,我们发现还存在第三个晶相分量－运动性较强的晶相（SOCP,可能是转动相）. 它不仅拥有自己的熔点,而且它的化学位移和分子运动性不同于刚性正交晶相（LOCP）. 另一方面,非晶相也由两种不同的分量组成：运动受限的各相异性的非晶界面相和高度可动的橡胶型的非晶相. 我们进一步详细研究了EVA中的晶区链动力学和非晶区的低温冻结行为. 实验发现,在正交晶相中,高分子链以180° flip-flop方式运动,同时伴随沿链方向的平移型跳跃运动,并引起正交晶相和非晶相之间的长程链扩散,通过NOE的测量证实了这种相间链扩散的存在,并进一步通过实验证实这种相间链扩散是一种受限扩散而不是自由扩散. 同时非晶相的两个组分具有不同的低温冻结行为：当温度低于-弛豫转变温度时,橡胶型的非晶相中的长程分子运动被冻结,但仍存在分子的局域运动;而界面非晶在低温时冻结成一种有序取向结构,并用质子自旋扩散实验证实该有序结构与正交晶相相邻近.  少量纳米级片层状粘土分散在聚合物中就可赋予材料许多优异的性能,我们用固体NMR技术对EVA/REC复合材料的结构和其中粘土的分散性质进行研究,发现上述复合材料中所形成的晶体类型不仅依赖于各组分的性质还依赖于所形成的复合材料的类型.  偏氟乙烯/三氟乙烯共聚物（P（VDF-TrFE））是最主要的铁电高聚物之一. 我们利用变温固体¹⁹F MAS NMR 谱及弛豫数据的测量详细研究了电子辐照对P(VDF-TrFE)共聚物的分子结构、构型、运动性以及相变等的影响. 发现,电子辐照不仅改变了分子链段的构型和运动性,同时也改变了局部分子化学结构. 电子辐照促使铁电相向顺电相(或者非晶相)转变,与此同时诱发了富含VDF和含-TrFE链段从全反式的构型到混合的反式-旁式构型的转变. 电子辐照加剧顺电区域中的分子运动而在高温熔融态中(>100 ℃）,分子的运动反而受限.     

相变域硅薄膜材料的光稳定性

采用RF-PECVD技术，通过改变反应气体的硅烷浓度制备了一系列不同晶化率不掺杂的硅薄膜材料，研究了工艺变化对材料结构的影响及材料光电特性同微结构的关系.随后进行了光衰退试验，在分析光照前后光电特性变化规律的基础上，认为材料中的非晶成分是导致材料光电特性衰退的主要原因.在靠近过渡区非晶一侧的硅材料比普通非晶硅稳定，衰退率较少；高晶化率微晶硅材料性能稳定，基本不存在光衰退；在靠近过渡区微晶一侧的硅材料虽然不是完全不衰退，但相比高晶化率硅材料来说更适合制备高效微晶硅电池. 关键词： 射频等离子体增强化学气相沉积 硅薄膜 Staebler-Wronski(SW)效应 稳定性     

Morphology of monolayer films on quasicrystalline surfaces from the phase field crystal model

We present a computational study of the morphology of adsorbed monolayers on quasicrystalline surfaces with five- and seven-fold symmetry. The phase field crystal model is employed to first simulate the growth of the quasicrystal surfaces and then to elastically couple a two-dimensional film to the substrate. We find several distinct pseudomorphic phases that depend on the position of adsorption sites as well as the strength of the monolayer/substrate interaction, and quantify them by computing local order parameters. In qualitative agreement with recent experiments using colloids in quasiperiodic light fields, we find that the formation of quasicrystalline order is greatly inhibited on seven-fold surfaces.     

Nonuniform growth of embedded silicon nanocrystals in an amorphous matrix

The phase transformation of a metastable system occurs when islands of a second stable phase form and grow. The growth velocity of the islands controls the kinetics of the phase transformation. In this work we consider the amorphous-to-crystalline transformation in silicon as the prototype of a solid-to-solid transformation. The results of atomistic simulations are fit using an analytic model for the growth of [100]-oriented nanosized crystalline fibers embedded into an amorphous matrix. We demonstrate that the radius of the island does not grow, in general, at constant velocity. On the contrary, we identify a decelerated motion that is due to anisotropic effects of the crystal grain. Such a nonuniform growth should be taken into account in the modeling of solid-to-solid crystallization.     

Chemical states of GeTe thin-film during structural phase-change by annealing in ultra-high vacuum

The chemical states of GeTe thin film are investigated using high-resolution X-ray photoelectron spectroscopy (HRXPS) with synchrotron radiation, during amorphous to crystalline structural phase transition. As the temperature increases from 250 to 400 °C, we observe the rock-salt crystalline structure and phase with X-ray diffraction (XRD) and transmission electron microscopy (TEM). Spin-orbit splitting of the Ge 3d core-level spectrum clearly appears after annealing at 400 °C for 5 min. However, the binding energy of the Ge 3d_5/2 core-level peak of 29.8 eV does not change in the amorphous to crystalline structural phase transition. In the case of the Te 4d core-level, change in binding energy and peak shapes is also negligible. We assume that the Te atom is fixed at a site between the amorphous and crystalline phases. Although the structural environment of the Ge atoms changes during the structural phase transition, the chemical environment does not.     

二元合金多层膜中的固态反应非晶化

本文报道在Fe-Ti和Fe-Si系中发生的固态反应非晶化,肯定了Ni-Ti系中非晶相的形成,认为这类新型非晶化主要是一种动力学相竞争的结果,并初步讨论了在固态反应中形成非晶相的动力学判据。 关键词：