Geometry Optimization Calculations for the Elasticity of Gold at High Pressure

Güler, E.; Güler, M.

doi:10.1155/2013/525673

Cited by 9 publications

(10 citation statements)

References 29 publications

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“…The lattice constant for GaAs was set as a 0 = 5.66 Å which is slightly higher than the experimental lattice constant a exp = 5.65 Å. Dther details of applied StillingerWeber type potential and its modified parameterization procedure can be also found in Han and Bester 17 . Ot is also possible to optimize related structures at constant pressures (includes all internal and cell variables) and constant volume (unit cell remains frozen) with GULP [1,[13][14][15][16]18] . Constant pressure optimization was performed for GaAs in our survey.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Constant pressure optimization was performed for GaAs in our survey. The geometry of cells was optimized by the Newton-Raphson method based on the Hessian matrix calculated from the second derivatives and Hessian matrix was recursively updated during optimization by using the BFGS [1,[13][14][15][16]18] algorithm. After setting the preconditions for the B3 crystal structure of GaAs, we adopted multiple runs at zero Kelvin temperature and checked the pressure ranges starting from 0 GPa up to 25 GPa.…”

Section: Computational Detailsmentioning

confidence: 99%

“…However, elastic property measurements under pressure are usually very difficult and the lack of experimental data can be compensated by computational methods 1 …”

Section: Introductionmentioning

confidence: 99%

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Phase transition and elasticity of gallium arsenide under pressure

Güler

2014

Mat. Res.

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Geometry optimization calculations were performed for some structural, elastic and mechanical properties of gallium arsenide (GaAs) under pressures up to 25 GPa. On contrast to previous works, a recent Stillinger-Weber type potential was used for the first time to elaborate the pressure dependence aspects of GaAs. B3→B1 phase transition pressure was determined as 17 GPa. Pressure dependence of density, typical cubic elastic constants, bulk, shear, and Young moduli, Poisson ratio, elastic velocities, anisotropy parameter, Kleinman parameter, elastic anisotropy degree, and stability conditions of GaAs were also evaluated. Dverall, our results are satisfactory and can be helpful for future investigations of GaAs under pressure.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Phase transition and elasticity of gallium arsenide under pressure

Güler

2014

Mat. Res.

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“…Because measuring elastic modulus of solids at high pressure is difficult, little is known about elasticity of solids at high pressure. Ultrasonic technology and Brillouin spectroscopy are two technologies used to measure mechanical properties under the influence of pressure [2,3]. These are used for modest pressure ranges.…”

Section: Introductionmentioning

confidence: 99%

The Study of Effect of High Hydrostatic Pressure on the Mechanical Properties of Al-Cu Binary Alloysa

Desta

Bykova

Timoshenko

2022

Materials of the International Scientific and Methodological Seminar "PHYSICAL BASIS OF MODERN SCIENCE-INTENSIVE TECHNOLOGIES"

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In this paper, computer simulations of influence of high hydrostatic pressure on the mechanical properties such as elastic constants and moduli, intrinsic hardness and acoustic velocities of Al, Cu, CuAl3 and AlCu3 are provided. To simulate the energy of interaction in metals and alloys, the Sutton-Chen inter-atomic potential was used. The simulation was run using the geometry optimization method with the General Utility Lattice Program (GULP) 5.1. With increment of hydrostatic pressure, the values of mechanical characteristics increased sharply. The highest percentage of increase in the in the mechanical properties was shown in the pressure step from 0 to 100 GPa. On the pressure range [0, 100], the highest percentage of increase was shown on elastic constant C44 while the lowest percentage of increase was on the transversal acoustic velocity for aluminuim. As the amount of aluminium in the alloys increases, the longitudinal acoustic velocity reduced, while the elastic constants and moduli, as well as intrinsic hardness, increased.

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“…[19][20][21] Testing elemental Au and Ni, it is found that commonly used approximations to the exchange-correlation (xc) functional perform well, however, only either for Au or Ni but not for both of them at the same time (such as in any Au-Ni alloy). Fortunately, it has been found that the relative deviations of computed elastic constants C th ij and the lattice parameter a th from experimental data C exp ij and a exp , 22,23 i.e., DC ij ¼ (C th ij -C exp ij )/C exp ij and Da ¼ (a tha exp )/a exp , are anti-correlated (see Figure 4(a)). This anti-correlation trend (DC ij % À12.5 Da) is composition-independent as it includes results obtained for both elemental Ni and Au using different parametrizations of generalized gradient approximation (GGA) [24][25][26][27][28] and local density approximation (LDA) 29 to the xc-functional.…”

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confidence: 99%

Facet-controlled phase separation in supersaturated Au-Ni nanoparticles upon shape equilibration

Herz

Friák

Rossberg

et al. 2015

Applied Physics Letters

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Solid-state dewetting is used to fabricate supersaturated, submicron-sized Au-Ni solid solution particles out of thin Au/Ni bilayers by means of a rapid thermal annealing technique. Phase separation in such particles is studied with respect to their equilibrium crystal (or Wulff) shape by subsequent annealing at elevated temperature. It is found that {100} faceting planes of the equilibrated particles are enriched with Ni and {111} faces with Au. Both phases are considered by quantum-mechanical calculations in combination with an error-reduction scheme that was developed to compensate for a missing exchange-correlation potential that would reliably describe both Au and Ni. The observed phase configuration is then related to the minimization of strongly anisotropic elastic energies of Au- and Ni-rich phases and results in a rather unique nanoparticle composite state that is characterized by nearly uniform value of elastic response to epitaxial strains all over the faceted surface. The same conclusion is yielded also by evaluating bi-axial elastic moduli when employing interpolated experimental elastic constants. This work demonstrates a useful route for studying features of physical metallurgy at the mesoscale.

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Geometry Optimization Calculations for the Elasticity of Gold at High Pressure

Cited by 9 publications

References 29 publications

Phase transition and elasticity of gallium arsenide under pressure

Phase transition and elasticity of gallium arsenide under pressure

The Study of Effect of High Hydrostatic Pressure on the Mechanical Properties of Al-Cu Binary Alloysa

Facet-controlled phase separation in supersaturated Au-Ni nanoparticles upon shape equilibration

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