Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study

Matas, Martin; Procházka, Michal; Vlček, Jaroslav; Houška, Jiří

doi:10.1016/j.actamat.2021.116628

Cited by 11 publications

(6 citation statements)

References 75 publications

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“…(2) Quenching: The liquid structures are then cooled to 300 K in 20 ps. This quenching time is longer than the values in previous literature [11,31]. Our previous tests also show that it is long enough since the energy change becomes ignorable with further increasing quenching time [20].…”

Section: Modeling Of Amorphous Sibcn Structuresmentioning

confidence: 48%

“…Hill suggests the average of Voigt and Reuss values as a satisfactory approximation to the experimental moduli. Accordingly, the bulk (B), shear (G), Young's modulus (E) and Poisson's ratio (υ) are obtained by: (11) It is reported that the elastic properties show a strong correlation with the composition of ceramics, but are relatively insensitive to their configuration [37]. Meanwhile, the influence of different initial atomic distributions on the bulk moduli has been tested by five samples of Si2BC3N.…”

Section: Mechanical Property Calculationsmentioning

confidence: 99%

“…The excellent electromagnetic wave absorption capability can be obtained by adjusting the B content of SiBCN ceramics [10]. The incorporation of early transition metals into SiBCN ceramics leads to the enhancement of segregation tendency [11].…”

Section: Introductionmentioning

confidence: 99%

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Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Liu¹,

Zhou²,

Jia³

et al. 2023

Journal of Advanced Ceramics

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The atomic structural features and the mechanical properties of amorphous silicoboron carbonitride ceramics with 13 different compositions in the Si-BN-C phase diagram are investigated employing ab-initio calculations. Both chemical bonds and local structures within the amorphous network, relate to the elemental composition. The distribution of nine types of chemical bonds is composition-dependent, where the B-C, Si-N, Si-C and B-N bonds hold a large proportion for all compositions. Si prefers to be tetrahedrally coordinated, while B and N prefer sp 2 -like trigonal coordination. In the case of C, the tetrahedral coordination is predominant at relatively low C content, while the trigonal coordination is found to be the main feature with increasing C content. Such local structural characteristics greatly influence the mechanical properties of SiBCN ceramics. Among the studied amorphous ceramics, SiB2C3N2 and SiB3C2N3 with low Si content and moderate C and/or BN content have high elastic moduli, high tensile/shear strengths and good debonding capability. The increment of Si, C, and BN content on this basis results in the decrease of mechanical properties. The increasing Si content leads to the increment of Si-contained bonds that reduce the bond strength of SiBCN ceramics, while the latter two cases are attributed to the raise of sp 2 -like trigonal configuration of C and BN. These discoveries are expected to guide the compositiontailored optimization of SiBCN ceramics.

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Section: Modeling Of Amorphous Sibcn Structuresmentioning

confidence: 48%

Section: Mechanical Property Calculationsmentioning

confidence: 99%

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Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Liu¹,

Zhou²,

Jia³

et al. 2023

Journal of Advanced Ceramics

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“…Since the atomic interaction is obtained from electronic structure calculation, AIMD provides a highly accurate structural and dynamics prediction, and thus is widely adopted in various amorphous material simulations. [20][21][22] In this work, the structural features and mechanical properties of Si 2 BC 3 N ceramics with different densities are simulated using AIMD simulations. The response of the chemical bonds and local units to density variation is analyzed.…”

Section: Introductionmentioning

confidence: 99%

“…Si 2 BC 3 N is a typical siliconboron carbonitride ceramic well‐studied in experiments, sharing the good stability and mechanical properties with other members in this family. Since the atomic interaction is obtained from electronic structure calculation, AIMD provides a highly accurate structural and dynamics prediction, and thus is widely adopted in various amorphous material simulations 20–22 . In this work, the structural features and mechanical properties of Si 2 BC 3 N ceramics with different densities are simulated using AIMD simulations.…”

Section: Introductionmentioning

confidence: 99%

Density‐modified structure and mechanical properties of amorphous Si₂BC₃N by ab initio molecular dynamics calculations

et al. 2023

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Density-modified structural features and mechanical properties of the amorphous Si 2 BC 3 N are studied by ab initio molecular dynamics simulations. The chemical bonds of Si 2 BC 3 N are insensitive to the density variation, which is reflected by the negligible changes in bond lengths, peak locations in density of states and Bader charge values under different densities. Instead, the composition of chemical bonds is altered. Meanwhile, high-density condition induces the transition of polyhedral units from the sp 2 -like trigonal configuration to the tetrahedral configuration, especially for B, C, and N. This variation is the main structural responding mechanism of Si 2 BC 3 N to increased density, which is different from the stretching and/or shrinkage of bonds as occurred in crystals. The increased tetrahedron content shall further benefit the amorphous structure stability of Si 2 BC 3 N by impeding the separation of turbostratic BN(C), and enhance the second-order elastic constants, elastic moduli and tensile/shear strengths of Si 2 BC 3 N. The high density may decrease the debonding capability of the fiber/Si 2 BC 3 N interface but will not change the preference for crack deflection at interfaces. These results suggest the promising prospect of mechanical property optimization of SiBCN ceramics through density tailoring in experiments.

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Hard and electrically conductive multicomponent diboride-based films with high thermal stability

Farhadizadeh

Vlček

Houška

et al. 2022

Ceramics International

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Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study

Cited by 11 publications

References 75 publications

Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Density‐modified structure and mechanical properties of amorphous Si₂BC₃N by ab initio molecular dynamics calculations

Hard and electrically conductive multicomponent diboride-based films with high thermal stability

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Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study

Cited by 11 publications

References 75 publications

Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations

Density‐modified structure and mechanical properties of amorphous Si2BC3N by ab initio molecular dynamics calculations

Hard and electrically conductive multicomponent diboride-based films with high thermal stability

Contact Info

Product

Resources

About

Density‐modified structure and mechanical properties of amorphous Si₂BC₃N by ab initio molecular dynamics calculations