Simple optimized Brenner potential for thermodynamic properties of diamond

This paper presents a new continuum thermal stress theory for crystals based on interatomic potentials. The effect of finite temperature is taken into account via a harmonic model. An EAM potential for copper is adopted in this paper and verified by computing the effect of the temperature on the specific heat, coefficient of thermal expansion and lattice constant. Then we calculate the elastic constants of copper at finite temperature. The calculation results are in good agreement with experimental data. The thermal stress theory is applied to an anisotropic crystal graphite, in which the Brenner potential is employed. Temperature dependence of the thermodynamic properties, lattice constants and thermal strains for graphite is calculated. The calculation results are also in good agreement with experimental data. Citation:Liu X L, Tang Q H, Wang T C. A continuum thermal stress theory for crystals based on interatomic potentials.

show abstract

“…nm and the bond length at zero temperature equal to 0.142 nm respectively, the cutoff function of carbon's Brenner potential [31,32] is .…”

Section: Application Of the Thermal Stress Theory To Graphite 41 Vibmentioning

confidence: 99%

A continuum thermal stress theory for crystals based on interatomic potentials

Tang

Wang

2014

Sci. China Phys. Mech. Astron.

View full text Add to dashboard Cite

show abstract

“…(22) of thermoelasticity, a series of comparisons for calculated results should be carried out between the two thermal stress theories. The EAM potential proposed by Mishin et al [33] for copper and Brenner potential for graphene [31,34] are adopted in the following calculations.…”

Section: Calculation Proceduresmentioning

confidence: 99%

A Constitutive Equation of Thermoelasticity for Solid Materials

Tang

Liu

Chen

et al. 2015

Journal of Thermal Stresses

View full text Add to dashboard Cite

A new constitutive equation of thermoelasticity for crystals is presented based on the interatomic potential and solid mechanics at finite temperature. Using the new constitutive equation, the calculations for crystal copper and graphene are carried out under different loading paths at different temperatures. The calculated results are in good agreement with those of the previous thermoelasticity constitutive equation based on quantum mechanics, which clearly indicates that our new constitutive equation of thermoelasticity is correct. A lot of comparisons also show that the present theory is more concise and efficient than the previous thermal stress theory in the practical application.

show abstract

Simple optimized Brenner potential for thermodynamic properties of diamond

Cited by 2 publications

References 37 publications

A continuum thermal stress theory for crystals based on interatomic potentials

A continuum thermal stress theory for crystals based on interatomic potentials

A Constitutive Equation of Thermoelasticity for Solid Materials

Contact Info

Product

Resources

About