scholarly journals First-principles investigation of mechanical and thermodynamic properties of nickel silicides at finite temperature -=SUP=-*-=/SUP=-

2018 ◽  
Vol 60 (5) ◽  
pp. 964
Author(s):  
Zhiqin Wen ◽  
Yuhong Zhao ◽  
Hua Hou ◽  
Liwen Chen
Keyword(s):  
Heat Capacity ◽  
Thermal Expansion ◽  
High Temperature ◽  
Thermodynamic Properties ◽  
Thermal Expansion Coefficient ◽  
Debye Temperature ◽  
Expansion Coefficient ◽  
Finite Temperature ◽  
Volumetric Thermal Expansion Coefficient ◽  
Nickel Silicides

AbstractFirst-principles calculations are performed to investigate lattice parameters, elastic constants and 3D directional Young’s modulus E of nickel silicides (i.e., β-Ni_3Si, δ-Ni_2Si, θ-Ni_2Si, ε-NiSi, and θ-Ni_2Si), and thermodynamic properties, such as the Debye temperature, heat capacity, volumetric thermal expansion coefficient, at finite temperature are also explored in combination with the quasi-harmonic Debye model. The calculated results are in a good agreement with available experimental and theoretical values. The five compounds demonstrate elastic anisotropy. The dependence on the direction of stiffness is the greatest for δ-Ni_2Si and θ-Ni_2Si, when the stress is applied, while that for β-Ni_3Si is minimal. The bulk modulus B reduces with increasing temperature, implying that the resistance to volume deformation will weaken with temperature, and the capacity gradually descend for the compound sequence of β-Ni_3Si > δ-Ni_2Si > θ-Ni_2Si > ε-NiSi > θ-Ni_2Si. The temperature dependence of the Debye temperature ΘD is related to the change of lattice parameters, and ΘD gradually decreases for the compound sequence of ε-NiSi > β-Ni_3Si > δ-Ni_2Si > θ-Ni_2Si > θ-Ni_2Si. The volumetric thermal expansion coefficient αV, isochoric heat capacity and isobaric heat capacity C _ p of nickel silicides are proportional to T ^3 at low temperature, subsequently, αV and C _ p show modest linear change at high temperature, whereas C _v obeys the Dulong-Petit limit. In addition, β-Ni_3Si has the largest capability to store or release heat at high temperature. From the perspective of solid state physics, the thermodynamic properties at finite temperature can be used to guide further experimental works and design of novel nickel–silicon alloys.

Investigation of the Thermodynamic Properties of Anharmonic Crystals with Defects and Influence of Anharmonicity in Exafs by the Moment Method

1998 ◽  
Vol 12 (02) ◽  
pp. 191-205 ◽  
Author(s):  
Vu Van Hung ◽  
Nguyen Thanh Hai
Keyword(s):  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Phase Change ◽  
Specific Heat ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Moment Method ◽  
Adiabatic Compressibility ◽  
Relative Displacement ◽  
The Moment

By the moment method established previously on the basis of the statistical mechanics, the thermodynamic properties of a strongly anharmonic face-centered and body-centered cubic crystal with point defect are considered. The thermal expansion coefficient, the specific heat Cv and Cp, the isothermal and adiabatic compressibility, etc. are calculated. Our calculated results of the thermal expansion coefficient, the specific heat Cv and Cp… of W, Nb, Au and Ag metals at various temperatures agrees well with the measured values. The anharmonic effects in extended X-ray absorption fine structure (EXAFS) in the single-shell model are considered. We have obtained a new formula for anharmonic contribution to the mean square relative displacement. The anharmonicity is proportional to the temperature and enters the phase change of EXAFS. Our calculated results of Debye–Waller factor and phase change in EXAFS of Cu at various temperatures agrees well with the measured values.

scholarly journals Thermal Properties of Stabilized Zirconia at Low Temperatures

1985 ◽  
Vol 38 (4) ◽  
pp. 617 ◽  
Author(s):  
JG Collins ◽  
SJ Collocott ◽  
GK White
Keyword(s):  
Heat Capacity ◽  
Thermal Expansion ◽  
Thermal Properties ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Low Temperatures ◽  
Linear Thermal Expansion Coefficient ◽  
Linear Thermal Expansion ◽  
Stabilized Zirconia ◽  
Elastic Data

The linear thermal expansion coefficient a from 2 to 100 K and heat capacity per gram cp from 0�3 to 30 K are reported for fully-stabilized zirconia containing a nominal 16 wt.% (9 mol.%) of yttria. The heat capacity below 7 K has been analysed into a linear (tunnelling?) term, a Schottky term centred at 1�2 K, a Debye term (e~ = 540 K), and a small T5 contribution. The expansion coefficient is roughly proportional to T from 5 to 20 K and gives a limiting lattice Griineisen parameter 'Yo ::::: 5, which agrees with that calculated from elastic data.

Sintering Behavior of Plasma-Sprayed Sm2Zr2O7 Coating

2010 ◽  
Author(s):  
Jianhua Yu ◽  
Huayu Zhao ◽  
Shunyan Tao ◽  
Xiaming Zhou ◽  
Chuanxian Ding
Keyword(s):  
Thermal Conductivity ◽  
Thermal Expansion ◽  
High Temperature ◽  
Thermal Expansion Coefficient ◽  
Thermal Barrier Coating ◽  
Expansion Coefficient ◽  
Sintering Behavior ◽  
Thermal Barrier ◽  
Barrier Coating ◽  
Plasma Sprayed

Plasma-sprayed thermal barrier coating (TBC) systems are widely used in gas turbine blades to increase turbine entry temperature (TET) and better efficiency. Yttria stabilized zirconia (YSZ) has been the conventional thermal barrier coating material because of its low thermal conductivity, relative high thermal expansion coefficient and good corrosion resistance. However the YSZ coatings can hardly fulfill the harsh requirements in future for higher reliability and the lower thermal conductivity at higher temperatures. Among the interesting TBC candidates, materials with pyrochlore structure show promising thermo-physical properties for use at temperatures exceeding 1200 °C. Sm2Zr2O7 bulk material does not only have high temperature stability, sintering resistance but also lower thermal conductivity and higher thermal expansion coefficient. The sintering characteristics of ceramic thermal barrier coatings under high temperature conditions are complex phenomena. In this paper, samarium zirconate (Sm2Zr2O7, SZ) powder and coatings were prepared by solid state reaction and atmosphere plasma spraying process, respectively. The microstructure development of coatings derived from sintering after heat-treated at 1200–1500 °C for 50 h have been investigated. The microstructure was examined by scanning electron microscopy (SEM) and the grain growth was analyzed in this paper as well.

scholarly journals Колебательные и тепловые свойства оксианионных кристаллов

2018 ◽  
Vol 60 (3) ◽  
pp. 565
Author(s):  
Д.В. Корабельников
Keyword(s):  
Heat Capacity ◽  
Thermal Expansion ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Thermodynamic Potentials ◽  
Intramolecular Vibrations ◽  
Ir And Raman

AbstractThe vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.

Interface Microstructure and Thermal Expansion Mismatch in Alloy N/316H Bimetallic Plates

2019 ◽  
Author(s):  
Jia Xiao ◽  
Zhijun Li ◽  
Li Jiang ◽  
Linfeng Ye ◽  
Kun Yu ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
High Temperature ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Explosive Welding ◽  
Thickness Ratio ◽  
Interface Microstructure ◽  
Thermal Expansion Mismatch ◽  
Bond Interface ◽  
Bimetallic Plate

Abstract Two Alloy N/316H bimetallic plates have been fabricated by explosive welding and rolling technologies respectively. Metallographic observations indicate that the rolled bimetallic plate has a straight bond interface, in which some cavities and precipitates exist. While the explosive welded plate shows a wavy bond interfaces. The interface thermal expansion mismatch between the two alloys were evaluated in the two plates at high temperature. Results show that the thermal expansion coefficient of 316H is larger than that of Alloy N. The thermal expansion coefficient of the substrate plates depends on the thickness ratio between Alloy N and 316H, which reaches the maximum when the ratio is 1:4.

High Temperature Stability of Zirconium Tungstate

2020 ◽  
Vol 993 ◽  
pp. 771-775
Author(s):  
Ping Zhai ◽  
Xiao Feng Duan ◽  
Da Qian Chen
Keyword(s):  
Thermal Expansion ◽  
High Temperature ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Solid Phase ◽  
Coefficient Of Thermal Expansion ◽  
Negative Thermal Expansion ◽  
Tungstic Acid ◽  
High Temperature Stability ◽  
Zirconium Tungstate

In this paper, zirconium tungstate ceramic with negative thermal expansion coefficients was prepared from zirconium oxide and tungstic acid by solid phase synthesis and high temperature quenching technique with a sintering temperature of 1200 °C. The phase structure of the material was determined by X ray and the thermal expansion coefficient was measured by dilatometer, while the TG-DTA analysis of the prepared material was also carried out. The results showed that zirconium tungstate with high purity could be obtained by rapid chilled while fired at 1200 °C. The coefficient of thermal expansion at 300 °C was minus 8.5413 × 10-6K-1, which is identical with the theoretical value. The thermal expansion coefficient of the material was negative fired lower than 750 °C, while it was positive fired higher than 750 °C, and this indicates that the decomposition temperature of zirconium tungstate is about 750 °C.

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