Computer simulation of spinodal decomposition in constrained films

Seol, Dong Jin; Hu, Sanmei; Li, Yulan; Shen, Jie; Oh, Kyoung-Hee; Chen, Lei

doi:10.1016/s1359-6454(03)00378-1

Cited by 118 publications

(86 citation statements)

References 36 publications

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“…Similar to C ij , B, E, and G show nearly linear decrease with temperature following Eq. (24). The Poisson ratio shows little temperature variation.…”

Section: Polycrystalline Elastic Constants and Possion Ratiosmentioning

confidence: 99%

“…For example, TiN films display a completely elastic response at low loads. 23 Furthermore, the elastic anisotropy is essential for understanding and modeling the spinodal decomposition, 24 which occurs in some alloys of transition-metal nitrides and it is believed to be the main reason for the age hardening effect. 7,8,25 At the same time, experimental information on elastic properties of transition-metal nitrides is mostly limited to their Young's moduli.…”

Section: Introductionmentioning

confidence: 99%

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Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

et al. 2013

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Elastic properties of cubic TiN are studied theoretically in a wide temperature interval. First-principles simulations are based on ab initio molecular dynamics (AIMD). Computational efficiency of the method is greatly enhanced by a careful preparation of the initial state of the simulation cell that minimizes or completely removes a need for equilibration and therefore allows for parallel AIMD calculations. Elastic constants C 11 , C 12 , and C 44 are calculated. A strong dependence on the temperature is predicted, with C 11 decreasing by more than 29% at 1800 K as compared to its value obtained at T = 0 K. Furthermore, we analyze the effect of temperature on the elastic properties of polycrystalline TiN in terms of the bulk and shear moduli, the Young's modulus and Poisson ratio. We construct sound velocity anisotropy maps, investigate the temperature dependence of elastic anisotropy of TiN, and observe that the material becomes substantially more isotropic at high temperatures. Our results unambiguously demonstrate the importance of taking into account finite temperature effects in theoretical calculations of elastic properties of materials intended for high-temperature applications.

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“…Similar to C ij , B, E, and G show nearly linear decrease with temperature following Eq. (24). The Poisson ratio shows little temperature variation.…”

Section: Polycrystalline Elastic Constants and Possion Ratiosmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

et al. 2013

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“…The preferential orientation of the modulations may be influenced by the overall stress state of the coating, where the stress is expected to be biaxial and thus zero in the direction of the substrate normal 37 and by the crystallographic direction. For pure w-AlN, the stiffness is similar along and perpendicular to the basal plane.…”

Section: B Microstructure and Phase Evolution During Annealingmentioning

confidence: 99%

Thermal stability of wurtzite Zr1−xAlxN coatings studied by in situ high-energy x-ray diffraction during annealing

Rogström

Ghafoor

Schroeder

et al. 2015

Journal of Applied Physics

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We study the thermal stability of wurtzite (w) structure ZrAlN coatings by a combination of in situ high-energy x-ray scattering techniques during annealing and electron microscopy. Wurtzite structure Zr 1Àx Al x N coatings with Al-contents from x ¼ 0.46 to x ¼ 0.71 were grown by cathodic arc evaporation. The stability of the w-ZrAlN phase depends on chemical composition where the higher Al-content coatings are more stable. The wurtzite ZrAlN phase was found to phase separate through spinodal decomposition, resulting in nanoscale compositional modulations, i.e., alternating Al-rich ZrAlN layers and Zr-rich ZrAlN layers, forming within the hexagonal lattice. The period of the compositional modulations varies between 1.7 and 2.5 nm and depends on the chemical composition of the coating where smaller periods form in the more unstable, high Zr-content coatings. In addition, Zr leaves the w-ZrAlN lattice to form cubic ZrN precipitates in the column boundaries.

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“…We suggest that the higher decomposition temperature of all multilayers is an effect of coherency strain introduced by the presence of TiN-layers which has previously been suggested theoretically to influence the spinodal decomposition. 19 The coherency across the multilayer interfaces introduces a compressive strain in the Ti 0.34 Al 0.66 N layers. Based on the lattice mismatch for cube on cube growth of Ti 0.34 Al 0.66 N on TiN suggests a stress of Ϸ4.3 GPa ͑c-AlN= 4.12, c-TiN 4.24 and c-TiAlN= 4.17 Å͒.…”

Section: A Influence Of Multilayer Period On the Thermal Decompositionmentioning

confidence: 99%

Thermally enhanced mechanical properties of arc evaporated Ti0.34Al0.66N/TiN multilayer coatings

Knutsson

Johansson

Karlsson³

et al. 2010

Journal of Applied Physics

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Cubic metastable Ti 0.34 Al 0.66 N / TiN multilayer coatings of three different periods, 25+ 50, 12+ 25, and 6 + 12 nm, and monoliths of Ti 0.34 Al 0.66 N and TiN where grown by reactive arc evaporation. Differential scanning calorimetry reveals that the isostructural spinodal decomposition to AlN and TiN in the multilayers starts at a lower temperature compared to the monolithic TiAlN, while the subsequent transformation from c-AlN to h-AlN is delayed to higher temperatures. Mechanical testing by nanoindentation reveals that, despite the 60 vol % TiN, the as-deposited multilayers show similar or slightly higher hardness than the monolithic Ti 0.34 Al 0.66 N. In addition, the multilayers show a more pronounced age hardening compared to the monolith. The enhanced hardening phenomena and improved thermal stability of the multilayer coatings are discussed in terms of particle confinement and coherency stresses from the neighboring TiN-layers.

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Computer simulation of spinodal decomposition in constrained films

Cited by 118 publications

References 36 publications

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

Thermal stability of wurtzite Zr1−xAlxN coatings studied by in situ high-energy x-ray diffraction during annealing

Thermally enhanced mechanical properties of arc evaporated Ti0.34Al0.66N/TiN multilayer coatings

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