The temperature dependence of the Grüneisen parameters of MgSiN2, AlN and β-Si3N4

Bruls, R.J.; Hintzen, H. T.; With, G. de; Metselaar, R Ruud; Miltenburg, J.C. van

doi:10.1016/s0022-3697(00)00258-4

Cited by 78 publications

(52 citation statements)

References 31 publications

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“…20 shows our calculated Grüneisen parameter of β-Si 3 N 4 , together with reported experimental data. 35 Our calculated bulk Grüneisen parameter is in excellent agreement with Bruls' measurement. The estimated percentage difference between experiment and calculation is within 10% for 300 K< T <500 K and the difference is gradually reduced to about 2% at T = 1300 K. The excellent theoryexperiment agreement in the temperature range between 300K to 1300K validates our calculation and supports our theoretical prediction that the bulk Grüneisen parameter Solid line denotes present work, dashed line (red) denotes the firstprinciples calculation from Kuwabara et al 22 , and discrete symbols denote experimental data.…”

Section: 71supporting

confidence: 83%

“…The behavior in the high frequency region is unusual, in that a broad band appears in the range expected for Si-N stretching vibrations (900-1150 cm −1 ) at above [34][35][36] GPa, that disappears upon decompression. No such broad feature was shown in the data presented by Zerr,29 during Raman spectroscopy carried out within an Ar pressure-transmitting medium (PTM).…”

Section: E High-pressure Experimentsmentioning

confidence: 99%

“…Then, we further obtain the measurable thermal properties of Si 3 N 4 , such as thermal expansion coefficient (TEC), heat capacity and bulk Grüneisen parameter at zero pressure and high pressures. Our zero-pressure results are compared with available experimental data [33][34][35][36][37][38][39][40] and previous calculations. 21,22,41,42 Conclusions are drawn in Sec.…”

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confidence: 95%

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Equilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study

Dong

McMillan

et al. 2011

Phys. Rev. B

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We have combined first-principles calculations and high pressure experiments to study pressure induced phase transitions in silicon nitride (Si3N4). Within the quasi-harmonic approximation, we predict that the α phase is always metastable relative to the β phase over the wide pressuretemperature range. Our lattice vibration calculations indicate that there are two significant and competing phonon-softening mechanisms in the β-Si3N4, while phonon softening in the α-Si3N4 is rather moderate.When the previously observed equilibrium high-pressure and high-temperature β→γ transition is by-passed at room temperatures (RT) due to kinetic reasons, the β phase is predicted to undergo a first-order structural transformation to a denser P6 phase above 39 GPa. The estimated enthalpy barrier height is less than 70 meV/atom, which suggests that the transition is kinetically possible around room temperatures. This predicted new high-pressure metastable phase should be classified as a "post-phenacite" phase. Our high-pressure X-ray diffraction experiment confirm this predicted room-temperature phase transition around 34 GPa. No similar RT phase transition is predicted for α-Si3N4. Furthermore, we discuss the differences in pressure dependencies of phonon modes in the α, β and γ phases and the consequences on their thermal properties. We attribute the phonon modes with negative Grüneisen ratios in the α and β phases as the cause of the predicted negative thermal expansion coefficients (TEC) at low temperatures in these two phases, and predict no negative TEC in the γ phase.

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Section: 71supporting

confidence: 83%

Section: E High-pressure Experimentsmentioning

confidence: 99%

mentioning

confidence: 95%

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Equilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study

Dong

McMillan

et al. 2011

Phys. Rev. B

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“…[11]. The Grüneisen's constant γ is a measure of crystal anharmonicity and our theory uses a mode-averaged value of 0.5 at room temperature [14].…”

Section: Theorymentioning

confidence: 99%

Drop and recovery of thermal conductivity of AlN upon UV irradiation

AlShaikhi

Srivastava

2007

J. Phys.: Conf. Ser.

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“…It has a hardness comparable to the hardest known oxide (stishovite, a high-pressure phase of SiO 2 ) [2][3][4][5][6] and significantly greater than the hardness of α-and β-Si 3 N 4 [7]. In recent years, many experiments on the properties of Si 3 N 4 have been performed, and their theories have been studied [8][9][10][11][12][13][14][15][16][17][18]. Among all the properties of Si 3 N 4 studied so far, the thermodynamic properties have been an intriguing subject.…”

Section: Introductionmentioning

confidence: 99%

Analytic Equation of State and Thermodynamic Properties for α-, β-, and γ-Si₃N₄Based on Analytic Mean Field Approach

et al. 2008

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The analytic mean field potential approach is applied to α-, β-, and γ-Si 3 N 4 . The analytic expressions for the Helmholtz free energy, internal energy, and equation of state were derived. The formalism for the case of the Morse potential is used in this work. Its six potential parameters are determined through fitting the compression experimental data of α-, β-, and γ-Si 3 N 4 . The calculated compression curves of α-, β-, and γ-Si 3 N 4 are in good agreement with the available experimental data. This suggests that the analytic mean field potential approach is a very useful approach to study the thermodynamic properties of Si 3 N 4 . Furthermore, we predict the variation of the free energy and internal energy with the molar volume at several higher temperatures and calculate the temperature dependence of the molar volume, bulk modulus, thermal expansion coefficient and isochoric heat capacity at zero pressure.

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The temperature dependence of the Grüneisen parameters of MgSiN2, AlN and β-Si3N4

Cited by 78 publications

References 31 publications

Equilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study

Equilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study

Drop and recovery of thermal conductivity of AlN upon UV irradiation

Analytic Equation of State and Thermodynamic Properties for α-, β-, and γ-Si₃N₄Based on Analytic Mean Field Approach

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The temperature dependence of the Grüneisen parameters of MgSiN2, AlN and β-Si3N4

Cited by 78 publications

References 31 publications

Equilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study

Equilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study

Drop and recovery of thermal conductivity of AlN upon UV irradiation

Analytic Equation of State and Thermodynamic Properties for α-, β-, and γ-Si3N4Based on Analytic Mean Field Approach

Contact Info

Product

Resources

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Analytic Equation of State and Thermodynamic Properties for α-, β-, and γ-Si₃N₄Based on Analytic Mean Field Approach