Study of Structural and Phase Transition of Nickel Metal

Kien, Pham Huu

doi:10.1155/2014/253627

ISRN Materials Science

2014

DOI: 10.1155/2014/253627

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Study of Structural and Phase Transition of Nickel Metal

Pham Huu Kien

Abstract: Annealing study of nickel metal in the temperature range 300–1000 K has been carried out using molecular dynamics (MD) simulations. The simulation is done for models containing 104 particles Ni at both crystalline and amorphous states. We obtain the change as a function of annealing time for the potential energy of system, pair radial distribution function (PRDF), and distribution of coordination number (DCN). The calculation shows that the aging slightly reduces the potential energy of system. This result evi… Show more

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Cited by 2 publications

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Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study

Minh

Coman

Học

et al. 2020

Heliyon

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The present article is aimed to investigate influence of the heating rate, temperature (T), pressure (P) on the structure and phase transition of amorphous Ni material with heating rate 2 Â 10 5 , 2 Â 10 6 and 2 Â 10 7 K/s at T ¼ 300 K; T ¼ 300, 400, 500, 600, 700, 800, 900 and 1000 K at heating rate 2 Â 10 6 K/s; T ¼ 300, 621 and 900 K at P ¼ 1, 2, 3, 4 and 5 GPa by molecular dynamics simulation method with Sutton-Chen embedded potential and periodic boundary conditions. The structure of amorphous Ni material determined through the radial distribution function, the total energy, the size and the average coordination number. The phase transition and the glass transition temperature determined through the relationship between the total energy and temperature. The result shows that when the heating rate increases, the first peak's position for the radial distribution function is 2.45 Å and a constant, the first peak's height, the total energy and the size increase, the average coordination number decreases from 13 to 12. When temperature increases from 300 to 1000 K at P ¼ 0 GPa, the position decreases from 2.45 Å to 2.40 Å, the average coordination number is 13 and a constant, glass transition temperature is 631 K, the total energy increases, the size increases and happens the phase transition from the amorphous state to the liquid state. When pressure increases from 0 GPa to 5 GPa at T ¼ 300, 621 and 900 K, the position decreases, the height increases, the total energy increases, the size decreases, the average coordination number decreases from 13 to 12, that shows with amorphous Ni material when increasing heating rate, T, P lead to structural change, phase transition of materials is significant.

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Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study

Minh

Coman

Học

et al. 2020

Heliyon

View full text Add to dashboard Cite

show abstract

A metastable phase of shocked bulk single crystal copper: an atomistic simulation study

Neogi

Mitra

2017

Sci Rep

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Structural phase transformation in bulk single crystal Cu in different orientation under shock loading of different intensities has been investigated in this article. Atomistic simulations, such as, classical molecular dynamics using embedded atom method (EAM) interatomic potential and ab-initio based molecular dynamics simulations, have been carried out to demonstrate FCC-to-BCT phase transformation under shock loading of 〈100〉 oriented bulk single crystal copper. Simulated x-ray diffraction patterns have been utilized to confirm the structural phase transformation before shock-induced melting in Cu(100).

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Study of Structural and Phase Transition of Nickel Metal

Cited by 2 publications

References 13 publications

Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study

Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study

A metastable phase of shocked bulk single crystal copper: an atomistic simulation study

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