Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

Zhang, Xudong; Quan, Shanyu; Ying, Caihong; Li, Zhijie

doi:10.1016/j.ssc.2011.07.047

Cited by 27 publications

(48 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Above 300 K, V C increases slowly with temperature and it almost approaches a constant ideal gas limit-the Dulong-Petit limit ( ) V C T = 6R (49.86 J/(mol·K)) at higher temperatures as well as at all pressures for all compounds. These are consistent with earler results on thermodynamical properties using LDA [70,71]. …”

Section: Fig 26supporting

confidence: 91%

Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC

et al. 2016

View full text Add to dashboard Cite

An effective interionic potential calculation with long range Coulomb, charge transfer interaction, covalency effect, short range overlap repulsion extended, van der Waals interaction, and zero point energy effect is implemented to investigate the pressure dependent structural phase transition (ZnS-type (B3) to NaCl-type (B1) structure), and mechanical, elastic, and thermodynamic properties of silicon carbide (SiC). Both charge transfer interaction and covalency effect are important in revealing the pressure induced structural stability, Cauchy discrepancy, anisotropy factor, melting temperature, shear modulus, Young's modulus, and Grüneisen parameter. We also present the results for the temperature dependent behaviors of normalized volume, hardness, heat capacity, and thermal expansion coefficient. SiC is mechanically stiffened and thermally softened as inferred from pressure (temperature) dependent elastic constant's behavior. The Pugh's ratio, the Poisson's ratio , and the Cauchy's pressure C 12 -C 44 for SiC ceramic confirm its brittle nature.

show abstract

Section: Fig 26supporting

confidence: 91%

Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC

et al. 2016

View full text Add to dashboard Cite

show abstract

“…We consider that the XC compound is to be partially ionic. It is perhaps worth to remark that we have deduced the values of free parameters, modified ionic charge (Z m ), range (ρ) and hardness (b), from the knowledge of equilibrium distance and the bulk modulus [1,2] following the equilibrium conditions [7]. The deduced model parameters for XC compounds are given in table 2.…”

Section: Resultsmentioning

confidence: 99%

“…b (hardness) and ρ (range) are short-range parameters. Thus, the effective interionic potential contains only three free parameters (Z m , b and ρ) which can be determined from the crystal properties [2].…”

Section: Theory and Methods Of Computationmentioning

confidence: 99%

“…Considerable theoretical studies of XC (X = Si, Ge, Sn) compounds have been published during the last few years [2 -5]. In particular, Zhang et al [2] have performed first-principles calculations to investigate the structural stability of XC compounds. The transition pressures at which these compounds undergo the structural phase transition from B3 to B1 phase are 62, 87, and 33 GPa for XC (X = Si, Ge, Sn), respectively.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Pressure induced structural phase transition of XC (X = Si, Ge, Sn)

Kaurav¹,

Verma²,

Choudhary³

et al. 2012

J. Phys.: Conf. Ser.

View full text Add to dashboard Cite

Abstract. An effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions from ZnS-type (B3) to NaCl-type (B1) in XC [X = Si, Ge, and Sn] compounds. The long range Coulomb, van der Waals (vdW) interaction and the shortrange repulsive interaction up to second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B3 to B1 structure.

show abstract

“…Earlier researchers have also found the transformation of SiC from b-phase (3C cubic) to a-phase (4H, 6H hexagonal) under extremely high temperatures [5,6] or pressures [7][8][9]. However to the best of our knowledge, there are no theoretical or experimental works exploring phase transformation during high-speed grinding of SiC and its effects on the residual stresses to date.…”

Section: Introductionmentioning

confidence: 99%

Phase transformation in high-speed cylindrical grinding of SiC and its effects on residual stresses

2012

Materials Letters

View full text Add to dashboard Cite

Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

Cited by 27 publications

References 30 publications

Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC

Mechanically induced stiffening, thermally driven softening, and brittle nature of SiC

Pressure induced structural phase transition of XC (X = Si, Ge, Sn)

Phase transformation in high-speed cylindrical grinding of SiC and its effects on residual stresses

Contact Info

Product

Resources

About