The Calculation of the Electron Structure and Optical Properties of NiTi Martensite

Kulkova, S. E.; Beketov, K.A.; Егорушкин, В. Е.; Muryzhnikova, O. N.

doi:10.1051/jp4/199558539

Cited by 4 publications

(9 citation statements)

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“…4,5,12 Section III A will be focused on the optical properties of TiNi, followed by results for TiPd and TiPt in Sec. III B.…”

Section: Resultsmentioning

confidence: 99%

“…Since this drastic difference below 1.5 eV was not reproduced by a calculation 4 in which a constant matrix element was assumed, Sasovskaya concluded that the theoretical band structure was to be questioned. However, these previous calculations 4,5 did not include the optical matrix elements which are important for obtaining accurate results, particularly the peak intensities.…”

Section: Introductionmentioning

confidence: 99%

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Calculated structural-dependent optical properties of alloys TiNi, TiPd, and TiPt

Wang

Chan

et al. 1998

Phys. Rev. B

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Electronic structures and optical properties of martensitic alloys TiNi, TiPd, and TiPt in both the lowtemperature B19 (B19Ј in the case of TiNi͒ and the high-temperature B2 phases are systematically calculated using the flat-principles local density functional approach. Our results on TiNi B2 and B19Ј phases agree well with the existing experimental data where drastic changes of optical conductivity in the infrared region from B2 to B19Ј phase were observed. Our results show that optical matrix elements are important in understanding the optical properties of these alloys, especially in obtaining the correct peak intensities. Because of the different crystalline symmetry between the low-temperature B19 ͑B19Ј in the case of TiNi͒ phase and the high-temperature B2 phase, different polarization dependence in the optical conductivity of the two phases is expected. We present the polarization-dependent optical conductivities in these martensitic alloys.

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“…4,5,12 Section III A will be focused on the optical properties of TiNi, followed by results for TiPd and TiPt in Sec. III B.…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Calculated structural-dependent optical properties of alloys TiNi, TiPd, and TiPt

Wang

Chan

et al. 1998

Phys. Rev. B

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“…The band structures of both the B2 and B19Ј structures has been considered previously, 20,21 where the atomic positions are based on earlier published coordinates. 15 In Fig.…”

Section: Electronic Structurementioning

confidence: 99%

“…20,16 On the other hand, our results have a noticeable deviation, especially at and near E F , from those that had possibly employed incorrect atomic coordinates. 21 A further investigation into the electronic structure changes accompanying the B2ϪB19Ј structural transition can be studied by decomposing the density of states into site and angular momentum contributions. 23 The results are shown in Fig.…”

Section: Electronic Structurementioning

confidence: 99%

Structural and electronic properties of the martensitic alloys TiNi, TiPd, and TiPt

Chan

1997

Phys. Rev. B

115

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The electronic and structural properties for TiNi, TiPd, and TiPt are studied using first-principles total energy calculations. For each alloy, the structural parameters for a few structural phases are found from energy and force calculations. In each case, we found that the ground state martensitic phase (B19/B19Ј) is indeed lower in energy than the high temperature B2 phase. In all three alloys, the lowering in energy of the B19/B19Ј structure is associated with the electronic properties such as lowering of the density of states at the Fermi level at the Ti site, and the broadening of the transition-metal d bands in the B19/B19Ј phase compared with the B2 phase. ͓S0163-1829͑97͒00331-7͔

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“…The most important contribution of new atomistic-level theoretical tools has been ab initio electronic quantum-mechanical calculations of the energy differences between parent and product lattices (offering insights into the origin of relative phase stability from band structure and bonding) and the physical nonlinear energetics of homogeneous lattice deformations (including internal shuffle displacements) between structures. These calculations have included alkali metals [13,14], Fe and its alloys [IS-171, Cubase alloys [16], and most recently TiNi alloys [18,19]. The lattice deformation calculations define energy density barrier heights important to coherent interfacial energy, and identify conditions where energy surfaces are cusped [IS] rather than smooth.…”

Section: Kinematicsmentioning

confidence: 99%

Opportunities in Martensite Theory

Olson

1995

J. Phys. IV France

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Abstract. A workshop has explored interactions of materials science, applied mechanics, physics and mathematics in understanding fundamentals of martensitic transformations. System theory offers a framework for addressing realistic complexity. Theory of invariant-plane kinematics has been extended to multivariant plate groups and hierarchical structures. Electronic total energy calculations explore the origins of martensitic phase stability, and Landau-Ginzberg models for transformations with and without shuffles provide nonlocal continuum theories for treatment of interfacial structure and mobility as well as the competition between classical and nonclassical transformation mechanisms. Quantitative kinetic theory incorporates defect distributions, but requires further analysis of the evolution of mean particle volume. Kinetic theory provides the basis for constitutive relations for transformation plasticity.

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The Calculation of the Electron Structure and Optical Properties of NiTi Martensite

Cited by 4 publications

References 0 publications

Calculated structural-dependent optical properties of alloys TiNi, TiPd, and TiPt

Calculated structural-dependent optical properties of alloys TiNi, TiPd, and TiPt

Structural and electronic properties of the martensitic alloys TiNi, TiPd, and TiPt

Opportunities in Martensite Theory

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