Computer simulation of liquid and amorphous selenium

Caprion, D.; Schober, Herbert H.R.

doi:10.1016/s0022-3093(03)00437-x

Cited by 21 publications

(9 citation statements)

References 21 publications

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“…[37] In 2016, Ramazan Oguzhan Aydin et al studied phase transition of CuNi [38]. This study of CuNi materials, apart from empirical methods based on theoretical methods such as: The original principle, Ab Initio model [13] and molecular dynamics (MD) simulation method [14,15,16] with different interactions namely: Finnis-Sinclair [17], and Sutton-Chen [18,19], is widely used to study alloys in liquid, and amorphous states [20][21][22]. Besides, Parrinello and Rahman also proposed the MD simulation method for NPT to study the effect of pressure on crystalline state of alloys of amorphous CuNi during heating.…”

Section: Introductionmentioning

confidence: 99%

Some Factors Affecting Structure, Transition Phase and Crystallized of CuNi Nanoparticles

Nguyên¹

2017

AJMP

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This paper studies the influence of atomic number at temperature of 300 K, temperature at 5324 atoms, phase transition & crystallization at different temperatures of 300 K, 500 K, 600 K, 700 K, 1100 K after 2×10 5 move steps number by increasing temperature of 4×10 12 K/s on microstructure, phase transition temperature, phase transition & crystallization of CuNi nanoparticle by molecular dynamics (MD) with embedded interaction Sutton-Chen and soft boundary conditions. Microstructure characteristics are analyzed through radial distribution function (RDF), energy, size, phase transition temperature (via relationship between energy and temperature), phase transition & crystallization (via radial distribution function, E tot , move step number and common neighbor analysis (CNA)). Results show that first peak position of the radial distribution function is dominant; lengths of Cu-Cu, Ni-Ni with the results of Ni-Ni consistent with simulation. At 300 K temperature, nanoparticle appears in four phases namely FCC, HCP, ICO and Amorphous, presenting the effect of atomic number, temperature and move step number on microstructure, phase transition temperature and phase transition & crystallization of CuNi nanoparticle.

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Section: Introductionmentioning

confidence: 99%

Some Factors Affecting Structure, Transition Phase and Crystallized of CuNi Nanoparticles

Nguyên¹

2017

AJMP

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“…The first-principle liquid theory developed by Hui et al [4] has been successfully applied to calculate the activation energy of simple liquid metals in diffusion, but it cannot be applied to the transition metals because plane-wave basis sets are not suitable to describe their narrow d-bands. Nevertheless, ab initio studies on amorphous materials are limited to a few hundred particles and a few ps of time [11]. MD simulation is an excellent tool to study amorphous metal systems because of the dynamic processes associated with amorphous phase formation and subsequent behaviour.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of pressure effect on crystallization behaviour of amorphous CuNi alloy during isothermal annealing

Kazanç

2007

Physics Letters A

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“…11 are atomic in size, suggesting that the deformation process involves stress-assisted transport of individual atoms. [5] When comparing the apparent activation volume with the atomic volume, it should be borne in mind that the former is calculated by assuming a representative stress as defined in Eq. 11 are, however, about one order of magnitude lower than the atomic volume of 2.7 Â 10 229 m 3 in amorphous selenium estimated by Caprion and Schober.…”

Section: Discussionmentioning

confidence: 99%

“…[1,2,5,8,12,16,21,24,26,28,32,33] The mechanical properties of a-Se, including elastic modulus, shear modulus, hardness, activation energy, and so forth, have been investigated by a number of researchers. [1,2,5,8,12,16,21,24,26,28,32,33] The mechanical properties of a-Se, including elastic modulus, shear modulus, hardness, activation energy, and so forth, have been investigated by a number of researchers.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Viscoelastic Properties of Amorphous Selenium near Glass Transition Using Depth‐Sensing Indentation

Tang

Ngan

2004

Soft Materials

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New procedures involving depth-sensing indentation are used to measure the submicron scale elastic modulus, hardness, viscosity, and activation energy and volume for creep of amorphous selenium below glass transition. The accurate measurement of Young's modulus in a highly viscoelastic situation using depth-sensing indentation remains a challenge, and a creep correction procedure is employed here to measure the modulus. The measured Young's modulus exhibits a strong decreasing trend from 10 GPa to 4.4 GPa as temperature increases from 302 K to 309 K, in reasonably good agreement with bulk behavior. Two new procedures are also proposed here to measure the viscosity. The measured shear viscosity decreases from 1 Â 10 12 Pa-s to 2 Â 10 10 Pa-s when the temperature increases over the same range, and the variation with temperature is found to obey an Arrehnius rate equation. The activation energy for the viscous creep process is found to be 463 kJ/mol. Both the viscosity and the activation energy are lower than the bulk values, and this is thought to be due to the much higher stress levels of over 200 MPa involved in the nanoindentation 125 experiments here. The apparent activation volume exhibits a rising trend from 1.04 Â 10 231 to 2.35 Â 10 230 m 3 over the same temperature range.

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Computer simulation of liquid and amorphous selenium

Cited by 21 publications

References 21 publications

Some Factors Affecting Structure, Transition Phase and Crystallized of CuNi Nanoparticles

Some Factors Affecting Structure, Transition Phase and Crystallized of CuNi Nanoparticles

Molecular dynamics study of pressure effect on crystallization behaviour of amorphous CuNi alloy during isothermal annealing

Investigation of Viscoelastic Properties of Amorphous Selenium near Glass Transition Using Depth‐Sensing Indentation

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