First principles study of structural, elastic and electronic properties of ACY3 (A=Al, In and Tl)

Medkour, Y.; Roumili, A.; Maouche, D.; Reffas, M.; Saoudi, A.

doi:10.1016/j.commatsci.2009.11.031

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Cited by 9 publications

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“…We have used the Reuss assumption to estimate the Young modulus (E) according the following relations [17] …”

Section: Mechanical Propertiesmentioning

confidence: 99%

Numerical Simulation of the Elastic Properties of Rh-20at%Pd Nanowire

Shahiron¹,

Bunnori²,

Bhardwaj³

et al. 2012

IJAPM

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Abstract-The aim of this research was to calculate Yong modulus, Bulk modulus and the elastic constants of Rh-20at%Pd (atom percent) nanowire. The molecular dynamics simulation technique was used to calculate the mechanical properties at constant temperature, constant pressure ensemble. The cohesive energy of the model nanowire systems was calculated by Quantum Sutton-Chen many body potential. The temperature and the pressure of the system were controlled by Nose-Hoover thermostat and Berendsen barostat, respectively. In addition effects of the diameter of nanowire on the mechanical properties were studied. The obtained results show that, when the diameter of Rh-20at%Pd nanowire increase, elastic constants, bulk modulus and Young modulus all increase, and when the diameter reaches about 5.5 nm, the properties began to level off and remain constant.

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“…We have used the Reuss assumption to estimate the Young modulus (E) according the following relations [17] …”

Section: Mechanical Propertiesmentioning

confidence: 99%