2018
DOI: 10.3390/cryst8080307
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The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

Abstract: Ni3Al-based superalloys have excellent mechanical properties which have been widely used in civilian and military fields. In this study, the mechanical properties of the face-centred cubic structure Ni3Al were investigated by a first principles study based on density functional theory (DFT), and the generalized gradient approximation (GGA) was used as the exchange-correlation function. The bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al polycrystal were calculated by Voigt-Reuss appro… Show more

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Cited by 106 publications
(47 citation statements)
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“…The calculated elastic constants are in accordance with the required mechanical stability condition C 44 ‐C 12 > 0, C 44 > 0, C 11 + 2C 12 > 0, C 12 < C 11. We have calculated the elastic constants and tried to explain more on calculated quantities. Young's modulus is defined as the ratio between the linear stress and strain.…”
Section: Structural Electronic and Magnetic Propertiesmentioning
confidence: 99%
“…The calculated elastic constants are in accordance with the required mechanical stability condition C 44 ‐C 12 > 0, C 44 > 0, C 11 + 2C 12 > 0, C 12 < C 11. We have calculated the elastic constants and tried to explain more on calculated quantities. Young's modulus is defined as the ratio between the linear stress and strain.…”
Section: Structural Electronic and Magnetic Propertiesmentioning
confidence: 99%
“…Elastic constants can provide information on the stability, stiffness, brittleness, ductility, and anisotropy of a material [5,6]. They are essential parameters that correlate the microscopic properties to macroscopic mechanical properties.…”
Section: Estimation Of Elastic Modulimentioning
confidence: 99%
“…Mechanical stability (structural stiffness) of a material determines how much a material deforms under load. For the cubic crystal, the mechanical stability criteria is [6]: 11 12…”
Section: Estimation Of Elastic Modulimentioning
confidence: 99%
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“…Once the elastic constants were achieved, the elastic moduli (i.e., bulk modulus (B) and shear modulus (G)) could be computed by means of the Voigt-Reuss-Hill (VRH) method [43]. In cubic structures, the equations are exhibited as [44][45][46]:…”
Section: Elastic Propertiesmentioning
confidence: 99%