Thermal expansion coefficient of ionic crystals— An interatomic potential approach

1982 ◽  
Vol 52 (1) ◽  
pp. 31-37
Author(s):  
S. P. Srivastava
Keyword(s):  
Thermal Expansion ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Interatomic Potential ◽  
Ionic Crystals ◽  
Potential Approach

Equation of State of α-Al2O3 (Corundum) from Quasi-Harmonic Atomistic Simulations

1998 ◽  
Vol 54 (6) ◽  
pp. 741-749 ◽  
Author(s):  
M. Catti ◽  
A. Pavese
Keyword(s):  
Thermal Expansion ◽  
Bulk Modulus ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Interatomic Potential ◽  
Unit Cell ◽  
Atomistic Simulations ◽  
Ambient Conditions ◽  
Thermal Dependence ◽  
Α Al2o3

A two-body interatomic potential function, including fractional atomic charges and a shell model for oxygen, and supplemented by an O—Al—O bond-angle energy term, was fitted to the structural, elastic and vibrational properties of \alpha-Al2O3, corundum, at ambient conditions. Full quasi-harmonic calculations were then carried out on a p,T grid of 54 points in the domain 0–40 GPa and 300–1700 K. The crystal structure was equilibrated at each point, taking into account the anisotropy of vibrational pressure and the thermal dependence of elastic constants, so as to obtain unit-cell edges, atomic coordinates, bulk modulus, thermal expansion coefficient and other thermodynamic properties. Polynomial approximations were developed to represent the p,T dependence of these quantities. Comparison with experimental results for the separate p (T = 300 K) and T (p = 0) behaviours shows very good agreement, with average deviations of 0.1% for the unit-cell volume and 6% for the thermal expansion coefficient. The coupled p,T dependence of the properties of corundum is predicted to be very small for the bulk modulus (\partial^2K_T/\partial p\partial T=8.4\times10^{-5} K−1), but not at all negligible for the volume [(1/V)\partial^2V/\partial p\partial T in the range −1.2 to −7.5 × 10−7 GPa−1 K−1 over the p,T domain explored].

scholarly journals BARIC DEPENDENCE OF LATTICE PROPERTIES FOR DIAMOND

2018 ◽  
Vol 59 (9) ◽  
pp. 57
Author(s):  
Makhach N. Magomedov
Keyword(s):  
Experimental Data ◽  
Thermal Expansion ◽  
Elastic Modulus ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Interatomic Potential ◽  
State Equation ◽  
Relative Volume ◽  
Lennard Jones ◽  
Good Agreement

Based on the pairwise interatomic potential of Mi-Lennard-Jones and the Einstein's model of crystal the state equation P(V/V0, T) and the baric dependencies of the lattice properties for diamond were obtained. The calculations were performed along two isotherms: T = 300 and 3000 K and until to P = 10000 kbar (i.e. until to the relative volume V/V0 = 0.5). The baric dependencies for the following properties were obtained: isothermal elastic modulus, isochoric and isobaric heat capacities and thermal expansion coefficient. Good agreement with experimental data was obtained.

scholarly journals Out-of-Plane Thermal Expansion Coefficient and Biaxial Young’s Modulus of Sputtered ITO Thin Films

Coatings ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 153
Author(s):  
Chuen-Lin Tien ◽  
Tsai-Wei Lin
Keyword(s):  
Thin Films ◽  
Thermal Expansion ◽  
Thermal Stress ◽  
Young’S Modulus ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Young's Modulus ◽  
Heating Temperature ◽  
Glass Substrates ◽  
Ito Thin Films

This paper proposes a measuring apparatus and method for simultaneous determination of the thermal expansion coefficient and biaxial Young’s modulus of indium tin oxide (ITO) thin films. ITO thin films simultaneously coated on N-BK7 and S-TIM35 glass substrates were prepared by direct current (DC) magnetron sputtering deposition. The thermo-mechanical parameters of ITO thin films were investigated experimentally. Thermal stress in sputtered ITO films was evaluated by an improved Twyman–Green interferometer associated with wavelet transform at different temperatures. When the heating temperature increased from 30 °C to 100 °C, the tensile thermal stress of ITO thin films increased. The increase in substrate temperature led to the decrease of total residual stress deposited on two glass substrates. A linear relationship between the thermal stress and substrate heating temperature was found. The thermal expansion coefficient and biaxial Young’s modulus of the films were measured by the double substrate method. The results show that the out of plane thermal expansion coefficient and biaxial Young’s modulus of the ITO film were 5.81 × 10−6 °C−1 and 475 GPa.

scholarly journals Alternative of bone china and porcelain as ceramic hand molds for rubber latex glove films formation via dipping process

2020 ◽  
Vol 59 (1) ◽  
pp. 523-537
Author(s):  
Chaturaphat Tharasana ◽  
Aniruj Wongaunjai ◽  
Puwitoo Sornsanee ◽  
Vichasharn Jitprarop ◽  
Nuchnapa Tangboriboon
Keyword(s):  
Thermal Expansion ◽  
Flexural Strength ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Mold Surface ◽  
Rubber Latex ◽  
Latex Glove ◽  
Bone China ◽  
Synthetic Rubber ◽  
Natural And Synthetic

AbstractIn general, the main compositions of porcelain and bone china composed of 54-65%wt silica (SiO2), 23-34% wt alumina (Al2O3) and 0.2-0.7%wt calcium oxide (CaO) suitable for preparation high quality ceramic products such as soft-hard porcelain products for teeth and bones, bioceramics, IC substrate and magneto-optoelectroceramics. The quality of ceramic hand mold is depended on raw material and its properties (pH, ionic strength, solid-liquid surface tension, particle size distribution, specific surface area, porosity, density, microstructure, weight ratio between solid and water, drying time, and firing temperatures). The suitable firing conditions for porcelain and bone china hand-mold preparation were firing at 1270°C for 10 h which resulted in superior working molds for making latex films from natural and synthetic rubber. The obtained fired porcelain hand molds at 1270°C for 10 h provided good chemical durability (10%NaOH, 5%HCl and 10%wtNaCl), low thermal expansion coefficient (5.8570 × 10−6 (°C−1)), good compressive (179.40 MPa) and good flexural strength (86 MPa). While thermal expansion coefficient, compressive and flexural strength of obtained fired bone china hand molds are equal to 6.9230 × 10−6 (°C−1), 128.40 and 73.70 MPa, respectively, good acid-base-salt resistance, a smooth mold surface, and easy hand mold fabrication. Both obtained porcelain and bone china hand molds are a low production cost, making them suitable for natural and synthetic rubber latex glove formation.

scholarly journals Modeling the effects of loading scenario and thermal expansion coefficient on potential failure of cryo-compressed hydrogen vessels

2020 ◽  
Vol 45 (46) ◽  
pp. 24883-24894 ◽  
Author(s):  
Ba Nghiep Nguyen ◽  
Daniel R. Merkel ◽  
Kenneth I. Johnson ◽  
David W. Gotthold ◽  
Kevin L. Simmons ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Potential Failure
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