Thermodynamic properties and constitutive relations of crystals at finite temperature

Tang, Qiheng; Wang, Tzuchiang; Shang, Baoshuang; Liu, Feng

doi:10.1007/s11433-012-4744-3

Cited by 11 publications

(11 citation statements)

References 20 publications

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“…In recent years, lots of MD simulations about dislocations or other crystal defects results have been obtained. For instance, nucleations of partial dislocations were observed during the study of the influence of specimen size on the mechanical behavior of Au pillars by means of MD simulations with the embedded-atom method (EAM) potential by Tang [26,27]. Yang et al [28] reported that the stresses in the pre-strained nanowires can be released significantly by the dislocation emission from the cascade core when the strain is greater than 1%.…”

Section: Introductionmentioning

confidence: 99%

How to identify dislocations in molecular dynamics simulations?

Wang

Yang

et al. 2014

Sci. China Phys. Mech. Astron.

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Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics (MD) simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their investigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.

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Section: Introductionmentioning

confidence: 99%

How to identify dislocations in molecular dynamics simulations?

Wang

Yang

et al. 2014

Sci. China Phys. Mech. Astron.

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“…α is the coefficient of thermal expansion, which can be obtained from the experimental results [37] and also can be calculated by the theoretical method [38]. For the metal material, the thermal strain tensor E * is as…”

Section: Thermal Strainmentioning

confidence: 99%

A new thermo-elasto-plasticity constitutive theory for polycrystalline metals

2015

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In this study, the behavior of polycrystalline metals at different temperatures is investigated by a new thermo-elasto-plasticity constitutive theory. Based on solid mechanical and interatomic potential, the constitutive equation is established using a new decomposition of the deformation gradient. For polycrystalline copper and magnesium, the stress-strain curves from 77 to 764 K (copper), and 77 to 870 K (magnesium) under quasi-static uniaxial loading are calculated, and then the calculated results are compared with the experiment results. Also, it is determined that the present model has the capacity to describe the decrease of the elastic modulus and yield stress with the increasing temperature, as well as the change of hardening behaviors of the polycrystalline metals. The calculation process is simple and explicit, which makes it easy to implement into the applications.

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“…The concept of the thermal strain is introduced and the new thermal stress theory is proposed in this section. The characteristic of new theory is to use the thermal strain instead of frequency of the lattice wave, which made it convenient in practical application [22,23].…”

Section: A Continuum Thermal Stress Theory For Cubic Crystalsmentioning

confidence: 99%

A continuum thermal stress theory for crystals based on interatomic potentials

Tang

Wang

2014

Sci. China Phys. Mech. Astron.

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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.

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Thermodynamic properties and constitutive relations of crystals at finite temperature

Cited by 11 publications

References 20 publications

How to identify dislocations in molecular dynamics simulations?

How to identify dislocations in molecular dynamics simulations?

A new thermo-elasto-plasticity constitutive theory for polycrystalline metals

A continuum thermal stress theory for crystals based on interatomic potentials

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