Lattice dynamics of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>RuO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>: Theory and experiment

Bohnen, K.‐P.; Heid, R.; Peña-Seaman, O. De la; Renker, B.; Adelmann, P.; Schober, H.

doi:10.1103/physrevb.75.092301

Cited by 16 publications

(15 citation statements)

References 20 publications

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“…The bulk structural parameters for RuO 2 have been determined in our earlier publication. 5 For LDA studies a = 4.4244 Å, c / a = 0.6944 and the internal parameter u = 0.3065, while for the GGA case a = 4.5075 Å, c / a = 0.6893, and u = 0.3058 have been obtained.…”

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confidence: 95%

“…To our knowledge only RuO 2 bulk has been studied theoretically with ab initio lattice-dynamical methods. 5 No results are available for RuO 2 ͑110͒ surfaces so far. In this Rapid Communication we present an ab initio calculation of the lattice dynamics of the O-bridge terminated RuO 2 ͑110͒ surface addressing the question of stability and determining the vibrational contribution to the surface-free energy.…”

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confidence: 99%

“…11͒ have been applied since bulk studies showed substantial differences in the phonon spectrum. 5 Brillouin-zone ͑BZ͒ integrations were performed using a k-point mesh of Monkhorst-Pack type 12 in connection with a Gaussian broadening of 0.2 eV. Sufficient convergence of the ground state and the phonon calculations were achieved with a 6ϫ 8 ϫ 1 k mesh.…”

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confidence: 99%

“…The results show the high sensibility to the ac-tual geometry as well as the fact that for the surface vibrations GGA seems to give a better description while for the bulk LDA has been shown to be superior. 5 To be able to clearly separate surface modes and surface resonances from bulk modes, one needs slabs much thicker than those which can be afforded to be treated by ab initio methods. This problem was circumvented by using the slab filling method where the ab initio force constants for a thin slab are supplemented by bulk force constants ͑also obtained from ab initio calculations͒ to construct the results for a thick slab.…”

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Ab initiolattice dynamics and thermodynamics ofRuO2(110)surfaces

2010

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Using ab initio density-functional perturbation theory the lattice dynamics of the RuO 2 ͑110͒ O-bridge terminated surface has been extensively studied. Excellent agreement with high-resolution electron-energy-loss spectroscopy measurements was obtained. It was found that the ͑1 ϫ 1͒ surface is unstable over a wide range of reciprocal-lattice vectors. This suggests that substrate and/or defect influence play a more important role for the stability of the ͑1 ϫ 1͒ structure than thought so far, with important consequences for catalysis. A stable ͑1 ϫ 2͒ reconstruction was found which allowed a reliable determination of the vibrational contribution to the surface-free energy. Comparing these results with estimates based on a very simple Einstein model the ab initio results can be reproduced only by assuming an ad hoc 50% decrease of the Einstein mode frequency at the surface. This clearly demonstrates the need for an ab initio treatment of the vibrational surface-free energy to obtain reliable phase diagrams for catalysis.

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Ab initiolattice dynamics and thermodynamics ofRuO2(110)surfaces

2010

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“…Since all rutile oxides explored in the current study are isostructural and exhibit similar ionic-covalent bonding (see Figure 2 for extremes), the bond strength is likely the key factor responsible for differences in the thermal properties ( Figure 3). For instance, TiO 2 [63] and RuO 2 [64] exhibit an equivalent phonon band structure. With the bond length of 1.97 and 1.99 Å for TiO 2 and RuO 2 , respectively, TiO 2 exhibits stronger bonds and should thus possess a higher κ and smaller α value.…”

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Intrinsic Thermal Shock Behavior of Common Rutile Oxides

Mušić

Stelzer

2019

Physics

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Rutile TiO2, VO2, CrO2, MnO2, NbO2, RuO2, RhO2, TaO2, OsO2, IrO2, SnO2, PbO2, SiO2, and GeO2 (space group P42/mnm) were explored for thermal shock resistance applications using density functional theory in conjunction with acoustic phonon models. Four relevant thermomechanical properties were calculated, namely thermal conductivity, Poisson’s ratio, the linear coefficient of thermal expansion, and elastic modulus. The thermal conductivity exhibited a parabolic relationship with the linear coefficient of thermal expansion and the extremes were delineated by SiO2 (the smallest linear coefficient of thermal expansion and the largest thermal conductivity) and PbO2 (vice versa). It is suggested that stronger bonding in SiO2 than PbO2 is responsible for such behavior. This also gave rise to the largest elastic modulus of SiO2 in this group of rutile oxides. Finally, the intrinsic thermal shock resistance was the largest for SiO2, exceeding some of the competitive phases such as Al2O3 and nanolaminated Ti3SiC2.

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