Structural, mechanical and electronic properties of OsTM and TMOs2 (TM=Ti, Zr and Hf): First-principles calculations

Liu, Qi‐Jun; Zhang, Ning-Chao; Liu, Fusheng; Liu, Zheng‐Tang

doi:10.1016/j.jallcom.2013.11.215

Cited by 23 publications

(10 citation statements)

References 43 publications

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“…In detail, the H f values calculated by GGA method are typically more negative than LDA method. For HfOs, the calculated H f value by GGA method is in good consistency with experimental value [24] and theoretical value from Liu's work [14], but smaller than Xing's [6] and Levy's [3] reports. For HfIr and HfPt, our calculated H f values are both smaller than theoretical values from Xing's work [6] and experimental values from Gachon's report [25].…”

Section: Structural Propertiessupporting

confidence: 79%

“…Generally, the qualities for structural optimizations in HfX compounds using both GGA and LDA methods are comparable and acceptable. In detail, the optimized lattice constants for HfOs and HfIr are in good agreement with theoretical values [6,13,14], respectively. For HfOs and HfIr, the LDA computed values are more approaching to the experimental value.…”

Section: Structural Propertiessupporting

confidence: 74%

“…Observably, the elastic constants obtained by LDA method are larger than GGA method in HfX compounds. In HfOs, the elastic constants derived from GGA method has agreed well with theoretical values from Arıkan's [13] and Liu's work [14]. Meanwhile, the elastic constants for pure Hf metal are calculated and presented with the published experimental values [37] for comparison, where the GGA computed elastic constants are in better agreement with experimental values [37].…”

Section: Elastic Propertiessupporting

confidence: 72%

“…In order to obtain structural properties of HfX compounds, the geometric optimizations are made firstly. The equilibrium lattice constants using both GGA and LDA methods are tabulated in Table 1, along with the available experimental [10][11][12] and theoretical [6,13,14] values for reference. Generally, the qualities for structural optimizations in HfX compounds using both GGA and LDA methods are comparable and acceptable.…”

Section: Structural Propertiesmentioning

confidence: 99%

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First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

Xia

Wang

et al. 2017

Metals

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Abstract:The structural, electronic and elastic properties of B2 structure Hafnium compounds were investigated by means of first-principles calculations based on the density functional theory within generalized gradient approximation (GGA) and local density approximation (LDA) methods. Both GGA and LDA methods can make acceptable optimized lattice parameters in comparison with experimental parameters. Therefore, both GGA and LDA methods are used to predict the electronic and elastic properties of B2 HfX (X = Os, Ir and Pt) compounds. Initially, the calculated formation enthalpies have confirmed the order of thermodynamic stability as HfPt > HfIr > HfOs. Secondly, the electronic structures are analyzed to explain the bonding characters and stabilities in these compounds. Furthermore, the calculated elastic properties and elastic anisotropic behaviors are ordered and analyzed in these compounds. The calculated bulk moduli are in the reduced order of HfOs > HfIr > HfPt, which has exhibited the linear relationship with electron densities. Finally, the anisotropy of acoustic velocities, Debye temperatures and thermal conductivities are obtained and discussed.

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Section: Structural Propertiessupporting

confidence: 79%

Section: Structural Propertiessupporting

confidence: 74%

Section: Elastic Propertiessupporting

confidence: 72%

Section: Structural Propertiesmentioning

confidence: 99%

See 2 more Smart Citations

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

Xia

Wang

et al. 2017

Metals

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“…The calculated results are listed in Table 2. The obtained formation enthalpies of the In-Zr compounds are all negative, meaning that they are all stable at 0 K and 0 GPa [13]. We can see that the formation enthalpy of InZr is the lowest contrast with -In 3 Zr, In 2 Zr, and InZr 3 , which implies that InZr is the most stable among four Zr-In compounds.…”

Section: Zrmentioning

confidence: 78%

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Guo¹,

Wu²,

Liu³

et al. 2016

Advances in Condensed Matter Physics

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The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.

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Surface Segregation of NbAl₃ Alloys by Boron Doping

Hong

Jiao

Liu

et al. 2018

Physica Rapid Research Ltrs

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First-principles calculations have been performed to investigate the segregation energies and electronic structures of boron element in the NbAl 3 surfaces. The calculated results show that the boron can spontaneously segregate from bulk to surface, which is good for the high-temperature oxidation resistance. The bonding interactions between boron and its neighboring Nb atoms are enhanced, indicating that the boron stability in NbAl 3 surfaces becomes stronger when boron atoms move from interior to surface. Moreover, the electronic structures before and after boron substitutions have been analyzed, which favor the possible migration path.The oxidation behavior is a difficult challenge to the use of hightemperature structural materials, [1][2][3] where the oxidation process depends on the compositions, microstructures and diffusivity of high-temperature structural materials at a given temperature. [4][5][6] The usual way of improving the oxidation resistance is the use of oxidation-resistant coatings, [7][8][9] but this way has its limits hindering the applications of high-temperature structural materials. [1] Recently, the selective oxidation to improve oxidation resistance on the surfaces has been quickly developed, [10][11][12][13] which can be used to protect any material, for example high-temperature alloys. NbAl 3 is a potential alloy for high-temperature applications due to its high melting point, low density, high strength and stability at high temperature. [14,15] However, its relatively weak oxidation resistance at high temperatures [16] limits its practical applications. The alloying with some elements is an effective way to improve the hightemperature oxidation resistance due to the selective oxidation resulting in the formation of protective oxide layers on the surfaces. In order to form protective layers, these elements must prefer to segregate to surfaces and have high oxidation potential. [1] Recently, the boron doping leading to the formation of B 2 O 3 effectively prevented high-temperature oxidation of Co-Cr-based alloys. [2] Therefore, the boron element is taken into account for enhancing the high-temperature oxidation resistance of NbAl 3 alloys. In this work, the segregation energies and electronic structures of boron element in the NbAl 3 surfaces are studied by using the first-principles calculations.The first-principles calculations were performed using the plane-wave ultrasoft pseudopotential method and the generalized gradient approximation (GGA) with the WC exchange-correlation functional [17] implemented in the CASTEP code. [18] We used a plane-wave energy cutoff of 400 eV. All geometrical structures in this paper were allowed to relax during the geometry optimization until the total energy, maximum force and maximum stress were less than 5 Â 10 À6 eVatom À1 , 0.01 eV ÅÀ 1 and 0.02 GPa, respectively. Our calculated structural parameters a ¼ 3.8458 and c ¼ 8.6094 Å[ 19] of bulk tetragonal NbAl 3 were in good agreement with the experimental data, [20] showing the repeatability and acc...

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Structural, mechanical and electronic properties of OsTM and TMOs2 (TM=Ti, Zr and Hf): First-principles calculations

Cited by 23 publications

References 43 publications

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Surface Segregation of NbAl₃ Alloys by Boron Doping

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Structural, mechanical and electronic properties of OsTM and TMOs2 (TM=Ti, Zr and Hf): First-principles calculations

Cited by 23 publications

References 43 publications

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

First-Principles Investigation of Structural, Electronic and Elastic Properties of HfX (X = Os, Ir and Pt) Compounds

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Surface Segregation of NbAl3 Alloys by Boron Doping

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Surface Segregation of NbAl₃ Alloys by Boron Doping