Accommodation of non-stoichiometry in TiN1-x and ZrN1-x

Ashley, Nicholas J.; Grimes, Robin W.; McClellan, K. J.

doi:10.1007/s10853-006-1321-z

Cited by 48 publications

(36 citation statements)

References 20 publications

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“…From the CMD a vs T curve, we obtain a linear thermal expansion coefficient of (8.4 ± 0.2) × 10 −6 K −1 , in good agreement with the experimental results 8.5−9.5 × 10 −6 K −1 [54][55][56]. Figure 3 illustrates the TiN x lattice parameter a, elastic constants C 11 , C 12 , and C 44 , elastic moduli B, G, and E, and Poisson's ratio ν dependences on the nitrogen concentration x as calculated by MEAM and DFT [72,73,74] and as determined experimentally [36,37,[76][77][78][79][80][81]. The TiN MEAM lattice parameter a decreases monotonically with the N composition from 4.242Å for x = 1 (d NN = 2.121Å is one of TiN MEAM-parameters) to ∼4.21Å for x ∼ 0.7, in excellent agreement (maximum discrepancy of ∼0.3%) with experiments conducted on TiN x thin films [ [36]; see Fig.…”

Section: Optimization and Validation Of Present Work Set Of Tin Mesupporting

confidence: 82%

“…3(e)]. Previous DFT+PW91 calculations [72,73] reported B values of 279 and 290 GPa. The AM05 and PBE B values are within the experimental range (∼300-325 GPa) [79].…”

Section: Optimization and Validation Of Present Work Set Of Tin Mementioning

confidence: 97%

“…Thus, the validity and applicability of the new parameterization for the investigation of TiN bulk properties in general is tested by comparing CMD/MEAM TiN x (∼0.7 < x 1) elastic constants, thermal expansion, and phonon dispersion with DFT [71][72][73][74] and experimental results [36,37,[75][76][77][78][79][80][81].…”

Section: B Rationale For An Improved Meam Description Of Tin Bulk Prmentioning

confidence: 99%

“…[36], neutron scattering by Kress et al [76], sound velocities by Y. C. Lee et al [79], sound velocities by Kral et al [77] and Wolf [78], synchrotron x-ray diffraction by Shebanova et al [81], Brillouin scattering and nanoindentation by Jiang et al [80], and nanoindentation by Shin et al [37]. Ab initio results are taken from previous DFT+PW91 calculations [72], DFT+PW91 by Ashley et al [73], DFT+LDA by Jhi et al [74], and DFT+AM05/PBE/LDA (present paper). Acoustic wave velocity measurements were used to assess TiN elastic constants [36,[77][78][79].…”

Section: Optimization and Validation Of Present Work Set Of Tin Mementioning

confidence: 99%

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Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

et al. 2015

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We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of TiN x (∼0.7 < x 1) elastic, thermal, and structural properties. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, the MD simulations presented in this paper reveal an unanticipated atomistic process, which controls the spontaneous formation of N self-interstitial/N vacancy (N I /N V ) pairs (Frenkel pairs), in defect-free TiN. This entails that the N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair N I and N V recombine within a fraction of ns; ∼50% of these processes result in the exchange of two nitrogen lattice atoms (N−N Exc ). Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired N I and N V point defects.

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Section: Optimization and Validation Of Present Work Set Of Tin Mesupporting

confidence: 82%

“…3(e)]. Previous DFT+PW91 calculations [72,73] reported B values of 279 and 290 GPa. The AM05 and PBE B values are within the experimental range (∼300-325 GPa) [79].…”

Section: Optimization and Validation Of Present Work Set Of Tin Mementioning

confidence: 97%

Section: B Rationale For An Improved Meam Description Of Tin Bulk Prmentioning

confidence: 99%

Section: Optimization and Validation Of Present Work Set Of Tin Mementioning

confidence: 99%

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Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

et al. 2015

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“…The TiN system depicts a nitrogendeficient non-stoichiometric TiN 1¹x (0.26 < 1 ¹ x < 1.16). 6) TiN 1¹x lattice sustains the cubic NaCl structure within extremely high proportion of nitrogen vacancies. Nitrogen vacancies dramatically change the physical and chemical properties of TiN 1¹x .…”

Section: Introductionmentioning

confidence: 99%

Reactive formation of AlN precipitates and epitaxial interface in TiN1−x–AlN composites

Wang

et al. 2017

J. Ceram. Soc. Japan

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Dispersion of AlN precipitates was observed in powder-sintered nitrogen-deficient TiN 1¹x AlN composites at 14001600°C. The AlN nano-precipitates presented epitaxial interface with TiN 1¹x . The phase development and chemical compositions at the interface of TiN 1¹x /AlN diffusion couple indicated that AlN decomposition occurred during sintering, N atoms diffused into TiN 1¹x formed stoichiometric TiN, and atoms diffused across TiN gave rise to the precipitate of AlN in TiN 1¹x .

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Stoichiometric δ‐NbN: The Most Incompressible Cubic Transition Metal Mononitride

Tan

Zhang

Wang

et al. 2017

Physica Status Solidi (b)

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We report the high‐pressure synthesis and elastic properties of stoichiometric cubic δ‐NbN investigated by a combination of experiments and first principles calculations. Using the high pressure solid‐state ion‐exchange reaction route, we have successfully synthesized polycrystalline δ‐NbN at 5.5 GPa and 1673 K. The refined lattice parameter of as‐synthesized sample is 4.3960(6) Å, corresponding to the stoichiometric niobium nitride. The determined bulk modulus of δ‐NbN is B0 = 319(2) GPa with B′0 = 4.4(2), which is one of the most incompressible cubic transition metal mononitrides. Theoretical calculations of the elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio agree well with experimental and previous theoretical results. The calculated minimum shear strength of δ‐NbN is 23.4 GPa for the (111)true[true1¯true1¯2true] slip system, comparable to those of ZrN and HfN. In addition, a finite density of states at the Fermi level was revealed for δ‐NbN, hence exhibiting metallic behavior.

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Accommodation of non-stoichiometry in TiN1-x and ZrN1-x

Cited by 48 publications

References 20 publications

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

Reactive formation of AlN precipitates and epitaxial interface in TiN<sub>1−</sub><i><sub>x</sub></i>–AlN composites

Stoichiometric δ‐NbN: The Most Incompressible Cubic Transition Metal Mononitride

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Accommodation of non-stoichiometry in TiN1-x and ZrN1-x

Cited by 48 publications

References 20 publications

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

Reactive formation of AlN precipitates and epitaxial interface in TiN<sub>1&minus;</sub><i><sub>x</sub></i>&ndash;AlN composites

Stoichiometric δ‐NbN: The Most Incompressible Cubic Transition Metal Mononitride

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Reactive formation of AlN precipitates and epitaxial interface in TiN<sub>1−</sub><i><sub>x</sub></i>–AlN composites