Peierls

Peierls R 1955 Quantum Theory of Solids (Oxford Clarendon)... 

The smectic A phase is a liquid in two dimensions, i.e. in tire layer planes, but behaves elastically as a solid in the remaining direction. However, tme long-range order in tliis one-dimensional solid is suppressed by logaritlimic growth of tliennal layer fluctuations, an effect known as tire Landau-Peierls instability [H, 12 and 13]... 

Peierls R 1935 Quelques proprietes typiques des oorps solides Ann. Inst. Henri Poincare 5 177-222... 

R. E. Peierls, In Quantum Theory of Solids. London, Oxford University Press (1955). 

It is well known that metallic electronic structure is not generally realised in low-dimensional materials on account of metal-insulator transition (or Peierls transition [14]). This transition is formally required by energetical stabilisation and often accompanied with the bond alternation, an example of which is illustrated in Fig. 4 for metallic polyacetylene [15]. This kind of metal-insulator transition should also be checked for CNT satisfying 2a + b = 3N, since CNT is considered to belong to also low-dimensional materials. Representative bond-alternation patterns are shown in Fig. 5. Expression of band structures of any isodistant tubes (a, b) is equal to those in Eq.(2). Those for bond-alternation patterned tube a, b) are given by. 

Fig. 4. Peierls transition in metallic polyacetylene and accompanied generation of bond alternation. Note that the semiconductive (or insulating) structure accompanied with the bond alternation is the more energetically stable.

A couple of theoretical studies [5,19] have hitherto attempted to estimate the Peierls transition temperature (Tp) for metallic CNT. A detailed theoretical check with respect to the stability of metallic wavefunction in tube (5, 5) has also... 

It will be intriguing to theoretically examine the possibility of superconductivity in CNT prior to the actual experimental assessment. A preliminary estimation of superconducting transition temperature (T ) for metallic CNT has been performed considering the electron-phonon coupling within the framework of the BCS theory [31]. It is important to note that there can generally exist the competition between Peierls- and superconductivity (BCS-type) transitions in lowdimensional materials. However, as has been described in Sec. 2.3, the Peierls transition can probably be suppressed in the metallic tube (a, a) due to small Fermi integrals as a whole [20]. 

SN)x are free to move under the influence of an applied potential difference and thus conduction occurs along the polymer chain. The S-N distances in the chain are essentially equal, consistent with a delocalized structure. The increase in conductivity with decreasing temperature is characteristic of a metallic conductor. The predicted Peierls distortion is apparently inhibited by weak interactions between the polymer chains (S—S = 3.47-3.70 A S—N = 3.26-3.38 A.). ... 

Since some earlier work based on anisotropic elasticity theory had not been successful in describing the observed mechanical behaviour of NiAl (for an overview see [11]), several studies have addressed dislocation processes on the atomic length scale [6, 7, 8]. Their findings are encouraging for the use of atomistic methods, since they could explain several of the experimental observations. Nevertheless, most of the quantitative data they obtained are somewhat suspicious. For example, the Peierls stresses of the (100) and (111) dislocations are rather similar [6] and far too low to explain the measured yield stresses in hard oriented crystals. 

The objective of this work is to conduct molecular statics calculations of the core structure and the Peierls stresses of various dislocations in NiAl, using a recently developed embedded... 

The effect of driving shear stresses on the dislocations are studied by superimposing a corresponding homogeneous shear strain on the whole model before relaxation. By repeating these calculations with increasing shear strains, the Peierls barrier is determined from the superimposed strain at which the dislocation starts moving. 

The Burgers vectors, glide plane and ine direction of the dislocations studied in this paper are given in table 1. Included in this table are also the results for the Peierls stresses as calculated here and, for comparison, those determined previously [6] with a different interatomic interaction model [16]. In the following we give for each of the three Burgers vectors under consideration a short description of the results. 

The core structure of the (100) screw dislocation is planar and widely spread w = 2.66) on the 011 plane. In consequence, the screw dislocation only moves on the 011 glide plane and does so at a low Peierls stress of about 60 MPa. 

The edge dislocation on the 011 plane is again widely spread on the glide plane w = 2.9 6) and moves with similar ease. In contrast, the edge dislocation on the 001 plane is more compact w = 1.8 6) and significantly more difficult to move (see table 1). Mixed dislocations on the 011 plane have somewhat higher Peierls stresses than either edge or screw dislocations. 

Although the results of the present study and of the above mentioned previous study [6] are qualitatively almost identical, the calculated values for the Peierls stresses differ quite significantly. We find that the highest Peierls stresses in the (100) 011 glide system are as low as 170 MPa. 

Table 1 Summary of the calculated properties of the various dislocations in NiAl. Dislocations are grouped together for different glide planes. The dislocation character, edge (E), screw (S) or mixed type (M) is indicated together with Burgers vector and line direction. The Peierls stresses for the (111) dislocations on the 211 plane correspond to the asymmetry in twinning and antitwinning sense respectively.

As a consequence edge and mixed (111) dislocations move with relative ease, whereas the Peierls barrier for screw dislocations is as high as 2 GPa. These results are in contrast to previous calculations [6], which have shown a splitting for the screw dislocations and also a much lower Peierls barrier. However, our results can perfectly explain most of the experimental results concerning (111) dislocations which will be discussed in the following section. 

For the deformation of NiAl in a soft orientation our calculations give by far the lowest Peierls barriers for the (100) 011 glide system. This glide system is also found in many experimental observations and generally accepted as the primary slip system in NiAl [18], Compared to previous atomistic modelling [6], we obtain Peierls stresses which are markedly lower. The calculated Peierls stresses (see table 1) are in the range of 40-150 MPa which is clearly at the lower end of the experimental low temperature deformation data [18]. This may either be attributed to an insufficiency of the interaction model used here or one may speculate that the low temperature deformation of NiAl is not limited by the Peierls stresses but by the interaction of the dislocations with other obstacles (possibly point defects and impurities). 

The (110) dislocations are from our calculations not expected to contribute significantly to the plastic deformation in hard oriented NiAl because of the very high Peierls stresses. Experimentally, these dislocations do not appear unless the temperature is raised to about 600 K [18]. At this temperature the experimental data strongly suggest a transition from (111) to (110) slip. 

Excellent agreement between experiment and onr calculations is obtained when considering the low temperature deformation in the hard orientation. Not only are the Peierls stresses almost exactly as large as the experimental critical resolved shear stresses at low temperatures, but the limiting role of the screw character can also be explained. Furthermore the transition from (111) to (110) slip at higher temperatures can be understood when combining the present results with a simple line tension model. 

Monte Carlo simulations [17, 18], the valence bond approach [19, 20], and g-ology [21-24] indicate that the Peierls instability in half-filled chains survives the presence of electron-electron interactions (at least, for some range of interaction parameters). This holds for a variety of different models, such as the Peierls-Hubbard model with the onsite Coulomb repulsion, or the Pariser-Parr-Pople model, where also long-range Coulomb interactions are taken into account ]2]. As the dimerization persists in the presence of electron-electron interactions, also the soliton concept survives. An important difference with the SSH model is that neu-... 

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