Crystal size and direction dependence of the elastic properties of Cu3Sn through molecular dynamics simulation and nanoindentation testing

Chen, Wen‐Hwa; Yu, Ching-Feng; Cheng, Hsien‐Chie; Lu, Su-Tsai

doi:10.1016/j.microrel.2012.03.009

Cited by 19 publications

(11 citation statements)

References 49 publications

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“…Finally, the results in Figures 7 and 8 also demonstrate that the strength of the Ni 3 Sn 4 nanowires would rise with the increase of the nanowire diameter. This size effect has also been observed in many literature studies [18,49,51]. The significant size effect may be mainly due to the surface effects of nanocrystals, including surface energy [52], surface stress [53], and surface relaxation [54], and the effects are strongly dependent on the surface to volume ratio.…”

Section: Resultssupporting

confidence: 64%

“…It should be noted that the Ni 3 Sn 4 nanowires consist of a circular cross section mainly because they would possess the most stable and natural crosssectional configuration [42][43][44]. Under the same length of 100Å, three different nanowire diameters, namely, 14Å 14, 18Å (18 ), and 22Å (22 ), are considered in the tensile MD simulation, in which they are labeled with "14 × 100, " "18 × 100, " and "22 × 100, " respectively. Figure 4 shows the atomic models for these Ni 3 Sn 4 nanowires.…”

Section: Details Of Molecular Dynamics (Md) Simulationmentioning

confidence: 99%

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Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni₃Sn₄ Intermetallic Compound Using Molecular Dynamics Simulation

Cheng

Chen

2014

Journal of Nanomaterials

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This study focuses on exploring the mechanical properties and nonlinear stress-strain behaviors of monoclinic Ni3Sn4single crystals under uniaxial tensile test and also their size, temperature, and strain-rate dependence through constant temperature molecular dynamics (MD) simulation using Berendsen thermostat. The deformation evolution of the Ni3Sn4atomic nanostructure during the tensile test is observed. In addition, the tensile yield strains of various Ni3Sn4single crystals at different strain rates and temperatures are characterized through unloading process. At last, by way of linear regression analysis, the corresponding normal elastic stiffness constants are approximated and then compared with the literature theoretical data. The radial distribution function analysis shows that Ni3Sn4single crystal in a one-dimensional nanowire configuration would become a highly disordered structure after thermal equilibration, thereby possessing amorphous-like mechanical behaviors and properties. The initial elastic deformation of Ni3Sn4single crystal is governed by the reconfiguration of surface atoms, and its deformation evolution after further uniaxial tensile straining is characterized by Ni=Sn bond straightening, bond breakage, inner atomic distortion, cross-section shrinking, and rupture. The calculated normal elastic constants of Ni3Sn4single crystal are found to be consistent with the literature theoretical data.

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Section: Resultssupporting

confidence: 64%

Section: Details Of Molecular Dynamics (Md) Simulationmentioning

confidence: 99%

Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni₃Sn₄ Intermetallic Compound Using Molecular Dynamics Simulation

Cheng

Chen

2014

Journal of Nanomaterials

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“…The present work and many other works [31][32][33] show that, compared to LDA, GGA can get a higher accuracy in predicting lattice constants and elastic properties, therefore GGA was used in the following calculations. In our research, elastic constants of Ni 3 Al were obtained by linear fitting using four strains of ±0.001 and ±0.003 under nine strain conditions [34].…”

Section: Lattice Constantsmentioning

confidence: 99%

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

et al. 2018

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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 approximation method, which are in good agreement with the existing experimental values. Moreover, directional dependences of bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al single crystal were explored. In addition, the thermodynamic properties (e.g., Debye temperature) of Ni3Al were investigated based on the calculated elastic constants, indicating an improved accuracy in this study, verified with a small deviation from the previous experimental value.

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“…At the same time, density mixing was used to specify the electronic minimization method for the self-consistent field calculation [35]. By using linear fitting stress values at four small strains ±0.001 and ±0.003, the elastic stiffness matrix C ij could be calculated according to nine deformation conditions [36]. Then, as the inverse matrix of C ij , the compliance matrix S ij was obtained.…”

Section: Methodsmentioning

confidence: 99%

Influence of Pressure on the Mechanical and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

et al. 2018

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The mechanical and electronic properties of two GaN crystals, wurtzite and zinc-blende GaN, under various hydrostatic pressures were investigated using first principles calculations. The results show that the lattice constants of the two GaN crystals calculated in this study are close to previous experimental results, and the two GaN crystals are stable under hydrostatic pressures up to 40 GPa. The pressure presents extremely similar trend effect on the volumes of unit cells and average Ga-N bond lengths of the two GaN crystals. The bulk modulus increases while the shear modulus decreases with the increase in pressure, resulting in the significant increase of the ratios of bulk moduli to shear moduli for the two GaN polycrystals. Different with the monotonic changes of bulk and shear moduli, the elastic moduli of the two GaN polycrystals may increase at first and then decrease with increasing pressure. The two GaN crystals are brittle materials at zero pressure, while they may exhibit ductile behaviour under high pressures. Moreover, the increase in pressure raises the elastic anisotropy of GaN crystals, and the anisotropy factors of the two GaN single crystals are quite different. Different with the obvious directional dependences of elastic modulus, shear modulus and Poisson’s ratio of the two GaN single crystals, there is no anisotropy for bulk modulus, especially for that of zinc-blende GaN. Furthermore, the band gaps of GaN crystals increase with increasing pressure, and zinc-blende GaN has a larger pressure coefficient. To further understand the pressure effect on the band gap, the band structure and density of states (DOSs) of GaN crystals were also analysed in this study.

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Crystal size and direction dependence of the elastic properties of Cu3Sn through molecular dynamics simulation and nanoindentation testing

Cited by 19 publications

References 49 publications

Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni₃Sn₄ Intermetallic Compound Using Molecular Dynamics Simulation

Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni₃Sn₄ Intermetallic Compound Using Molecular Dynamics Simulation

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

Influence of Pressure on the Mechanical and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

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Crystal size and direction dependence of the elastic properties of Cu3Sn through molecular dynamics simulation and nanoindentation testing

Cited by 19 publications

References 49 publications

Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni3Sn4 Intermetallic Compound Using Molecular Dynamics Simulation

Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni3Sn4 Intermetallic Compound Using Molecular Dynamics Simulation

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

Influence of Pressure on the Mechanical and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

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Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni₃Sn₄ Intermetallic Compound Using Molecular Dynamics Simulation

Size, Temperature, and Strain‐Rate Dependence on Tensile Mechanical Behaviors of Ni₃Sn₄ Intermetallic Compound Using Molecular Dynamics Simulation