First-principles prediction of thermodynamic properties and mechanical properties of Ti2AX (A=Al, Ga; X=C, N) M2AX phase at different pressures and temperatures
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Previously reported calorimetric Debye temperatures for 17 ferroelectrics are corrected for a simple oversight in applying the Debye theory, and ${\ensuremath{\Theta}}_{D}'\mathrm{s}$ for four more ferroelectrics are reported for the first time. Where possible, comparisons with elastic ${\ensuremath{\Theta}}_{D}'\mathrm{s}$ are good except for KTa${\mathrm{O}}_{3}$ and potassium dihydrogen phosphate.
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The Debye temperatures of hexagonal crystals of 42 elements and compounds have been calculated from the elastic constants, by numerical integration and by Pynn's method. It is found that Pynn's method is inapplicable in certain cases; the cause of this is analyzed, and a modification of Pynn's method is suggested for these cases. The calculated Debye temperatures are compared with the calorimetric Debye temperatures, wherever data are available. Large discrepancies are pointed out for Pr, Dy, Ho, and Er, and small ones for Be, Mg, Y, Ti, Zr, Hf, and Tb.
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This Work, Debye Temperature And Debye Frequency Of Metals Were Computed And Studied Using Quantum Einstein Theory. The Electron Density Parameters Of Strained Metals Is Obtained And Used In The Computation.. The Results Obtained Revealed That There Is Agreement Between The Computed And Experimental Values Of Debye Temperature And Debye Frequency. This Shows That The Model Can Be Used To Study Debye Properties Of Metals. The Debye Temperature And Debye Frequency Obtained Are More Concentrated In The High Density Limit. This Revealed That Debye Temperature And Debye Frequency Of Metals Depend On The Electronic Concentration. Also, The Experimental Value Of Debye Temperature And Debye Frequency Is Higher Than The Computed Value, This Is Because Of Some Factor Which Debye Temperature And Debye Frequency Relied On That The Theory Failed To Account For. Debye Temperature And Debye Frequency Of Metals Reduces As Strain Increase. This Shows That As Strain Increase, Space Between Lattice Atom Increase Which Reduces Strength Of Electron Interaction And There-By Forces Debye Temperature, Debye Frequency To Decrease As Deformation Increase. This Behavior Of Metals Reveal That Debye Temperature And Debye Frequency Is Greatly Affected By Deformation.
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It is useful to have analytic expressions for important functions in the equations of state of materials. The Debye model has been quite successful in approximating the thermal energy properties of a variety of solids, but is nonanalytic. Existing approximations suffer from various shortcomings, the most common being lack of applicability over some temperature range. A new analytic and integrable functional form that closely approximates the Debye model for the heat capacity is presented. This form, based on the mean of two Einstein heat capacity functions with a low temperature correction, exhibits deviations from the Debye model smaller than typical experimental scatter in heat capacity data.
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The layered perovskite compounds, which show multiferroic properties, have attracted interest due to their interesting magnetic and electronic properties. Herein, the heat capacity of EsBaCuFeO 5 (Es = Ho, Gd and Yb) as a function of the temperature using the overall equation of fitting is investigated. The Debye temperature, Einstein temperature, the coefficients m and γ are derived by fitting experimental heat capacity data with the overall equation of fitting that consists of the contribution from electronic, Debye, and Einstein terms. The values of the fitting parameters obtained are in good agreement with the results in the literature. The results display that the method can be used for calculation of the heat capacity of the layered perovskite compounds over the entire range of temperature.
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Abstract Specific heat of PbMg1/3Nb2/3O3 has been measured in the temperature range 140 ÷ 790 K. The Debye function has been fitted to the data, the thermal Debye temperature determined and compared with the elastic one. Besides a specific heat anomaly at the ferroelectric phase transition another broad anomaly at about 673 K has been found. The corresponding values of ΔQ and ΔS have been estimated.
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The Debye model for lattice heat capacity is modified retaining all the basic assumptions except that each mode is here treated as a q-deformed quantum harmonic oscillator. The lattice heat capacity Cv is evaluated in the high and low temperature limits. When T > θD, Cv α T2. In the case of the alkali elements Rb, Cs and K whose Debye temperature are relatively low, the calculated values agree reasonably well with experimental results over a wide range of temperatures. The lattice heat capacity Cv for semiconducting elements are also studied whose Debye temperature (θD) are very large as compared to alkali elements and also studied for rare gases.
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The Debye characteristic temperature of a binary alloy has been expressed in terms of ordering parameter, the Debye characteristic temperature of the constituent metals and the proportions of the metals. This has been done by considering the non-central force model with electron gas participation. The first- and second-nearest-neighbour interactions only have been considered. This expression is found to predict correctly the Debye characteristic temperatures of Cu3Au as a function of the long-range ordering parameter.
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