An ab initio study of ZrB2–SiC interface strength as a function of temperature: Correlating phononic and electronic thermal contributions

Samvedi, Vikas; Tomar, Vikas

doi:10.1016/j.jeurceramsoc.2012.10.001

Cited by 11 publications

(10 citation statements)

References 31 publications

(35 reference statements)

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“…The computed tensile strengths of both ZrB 2 and ZrB 2 ‐ZrC nanocomposite are about 22 GPa. In essence, the estimated strength values are roughly half of the ideal tensile strength of ZrB 2 but at least 2 orders of magnitude higher than the experimentally obtained strengths of ZrB 2 (250‐630 MPa) . As outlined in Fahrenholtz et al, the as‐fabricated of ZrB 2 and ZrB 2 ‐10 vol% ZrC composites contain flaws of different types and sizes, which most likely contribute to low mechanical strengths.…”

Section: Resultsmentioning

confidence: 77%

“…The highest tensile strength of ZrB 2 , also regarded as the ideal/theoretical tensile strength, is observed in defect‐free single crystal ZrB 2 . Depending on crystallographic orientations, the tensile strength of single crystal ZrB 2 appears to vary between ~40 and ~55 GPa .…”

Section: Introductionmentioning

confidence: 99%

“…The strength values are estimated from the critical failure energy density principle‐based and the critical strain principle‐based computational models . Zhang et al and Samvedi and Tomar independently computed the tensile strength of ZrB 2 using first‐principle calculations and ab‐initio molecular dynamics, respectively, and obtained consistent values. The flexural strength of polycrystalline ZrB 2 , depending on the grain size and additives, typically range from 250 to 630 MPa .…”

Section: Introductionmentioning

confidence: 99%

“…The highest tensile strength of ZrB 2 , also regarded as the ideal/theoretical tensile strength, is observed in defectfree single crystal ZrB 2 . 20,39,40 Depending on crystallographic orientations, the tensile strength of single crystal ZrB 2 appears to vary between~40 and~55 GPa. 20 The strength values are estimated from the critical failure energy density principle-based and the critical strain principle-based computational models.…”

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confidence: 99%

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Grain boundary driven mechanical properties of ZrB₂ and ZrC‐ZrB₂ nanocomposite: A molecular simulation study

Kayser

Adnan

2018

J Am Ceram Soc

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In this study, we report the grain boundary driven mechanical behavior of 2 polycrystalline ultra‐high‐temperature ceramics (UHTCs), zirconium diboride (ZrB2) and zirconium carbide (ZrC) with zirconium diboride (ZrC‐ZrB2). These nanocomposites were investigated using large‐scale molecular dynamics simulations. First, the atomistic models of the polycrystalline ZrB2 and ZrC‐ZrB2 nanocomposites were subjected to tensile loading to determine their elastic constants and tensile strengths. It was found that the presence of nanoparticles imparts an insignificant effect on the mechanical properties of ZrB2. It has also been observed that the failure mechanisms of both the ZrB2 and ZrC‐ZrB2 nanocomposite are driven by grain boundary deformation. At any instant during the applied load transfer, local tensile stress distribution data indicate that atomic stress becomes much higher near the grain boundaries compared to other locations. The authors performed additional sets of simulations to obtain tensile and shear properties of grain boundary material. When these properties were compared with the adjacent single crystal and overall polycrystalline material properties, it was found that the shear strength and stiffness of the grain boundary materials are significantly lower than the single crystal or polycrystal ZrB2. It is believed that the overall deformation and failure properties of ZrB2 and its composite are controlled by the properties of grain boundary. Hence, the addition of nanoparticles played an insignificant role on the mechanical properties of ZrB2.

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Section: Resultsmentioning

confidence: 77%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Grain boundary driven mechanical properties of ZrB₂ and ZrC‐ZrB₂ nanocomposite: A molecular simulation study

Kayser

Adnan

2018

J Am Ceram Soc

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“…For this purpose a recently developed ab initio mechanical framework for calculating electronic and phononic thermal conductance based on non-equilibrium Green's function (NEGF) formalism is used. 2,3 Classical molecular simulations are limited in their capability to analyze fundamental solid state properties, owing to the limitations regarding applicability to analyze electronic properties, phase transformation, atomic structural heterogeneity, etc. The extent of contribution of the fundamental electron and phonon component to structural strength needs to be identified using ab initio simulations in order to be able to present a complete picture regarding the effect of structural transformation and atomic structural heterogeneity on such behavior.…”

Section: Introductionmentioning

confidence: 99%

Orientation dependence of electron and phonon thermal conduction and its correlation with mechanical strength in aluminum interfaces

Samvedi

Tomar

2013

Journal of Applied Physics

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This work presents an understanding of orientation dependence of electronic and phononic thermal conduction in Al interfaces. Focus is on quantifying the effect of interface orientation, the effect of tensile strain, and the effect of temperature on electronic and phononic thermal conduction across examined Al interfaces at temperatures ranging from 300 K to 900 K. Al being metal has free electrons as the primary source of heat carriers. Analyses indicate that the Al strength reduction with increase in temperature occurs in combination with phonon and electron thermal conductivity change. Single crystalline Al shows a direct correlation among the temperature increase, strength reduction, phonon thermal conductivity decrease, and electron thermal conductivity increase. The anisotropy and mismatch in thermal expansion at examined interfaces contributes to reduction in temperature increase associated material softening and to reductions in associated electron thermal conductance and phonon thermal conductance changes. Analyses further indicate that thermal conductivity reduction at a material interface due to tensile straining is attributed to phonon frequency range reduction caused by selective passage of long wavelength phonon through material interfaces. On the other hand, thermal conductivity reduction due to temperature increase can be attributed to anisotropy in thermal expansion and to phonon dispersion relation shape change. Based on physical observations a relation describing thermal conductivity of examined interfaces as a function of interface area and interface atom density as a function of interface orientation is proposed.

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Effect of interface on the thermal conductivity of thermal barrier coatings: A numerical simulation study

Wang

Zhong

Zhao

et al. 2014

International Journal of Heat and Mass Transfer

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An ab initio study of ZrB2–SiC interface strength as a function of temperature: Correlating phononic and electronic thermal contributions

Cited by 11 publications

References 31 publications

Grain boundary driven mechanical properties of ZrB₂ and ZrC‐ZrB₂ nanocomposite: A molecular simulation study

Grain boundary driven mechanical properties of ZrB₂ and ZrC‐ZrB₂ nanocomposite: A molecular simulation study

Orientation dependence of electron and phonon thermal conduction and its correlation with mechanical strength in aluminum interfaces

Effect of interface on the thermal conductivity of thermal barrier coatings: A numerical simulation study

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An ab initio study of ZrB2–SiC interface strength as a function of temperature: Correlating phononic and electronic thermal contributions

Cited by 11 publications

References 31 publications

Grain boundary driven mechanical properties of ZrB2 and ZrC‐ZrB2 nanocomposite: A molecular simulation study

Grain boundary driven mechanical properties of ZrB2 and ZrC‐ZrB2 nanocomposite: A molecular simulation study

Orientation dependence of electron and phonon thermal conduction and its correlation with mechanical strength in aluminum interfaces

Effect of interface on the thermal conductivity of thermal barrier coatings: A numerical simulation study

Contact Info

Product

Resources

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Grain boundary driven mechanical properties of ZrB₂ and ZrC‐ZrB₂ nanocomposite: A molecular simulation study

Grain boundary driven mechanical properties of ZrB₂ and ZrC‐ZrB₂ nanocomposite: A molecular simulation study