Electronic structure and magnetic properties of CrSb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>and FeSb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>investigated via<i>ab initio</i>calculations

Kuhn, Gerhard; Mankovsky, S.; Ebert, H.; Regus, Matthias; Bensch, Wolfgang

doi:10.1103/physrevb.87.085113

Cited by 24 publications

(15 citation statements)

References 30 publications

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“…Al 50 Ni 50 melts congruently, so that crystal growth can be studied without any constitutional effects. The model has also been extensively studied in previous MD simulations, investigating its liquid dynamics [21], glassforming ability [22], quiescent crystal growth [22][23][24], and disorder trapping [25]. Using N = 27040 particles in a box of average dimensions L x : L y : L z = 1 : 1 : 6.4 and L x ≈ 38Å (employing periodic boundary conditions in all Cartesian directions), seeded with an initial crystal that is surrounded by liquid regions, we study crystal growth along the normal of the (100) face (along the zdirection).…”

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confidence: 99%

“…We expect this mechanism to apply also to more complex systems and geometries, for example in the presence of concentration gradients [40]. In fact, Al 50 Ni 50 is already an example where the quiescent growth mechanism is an intricate combination of attachment and intra-layer delayed reorganization [24]. Although we observe disorder trapping at the highest growth velocities, similar to the quiescent case at strong undercooling [25,41], such details appear to leave the qualitative appearance of the different growth regimes as a function of shear rate unchanged.…”

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Crystal growth in fluid flow: Nonlinear response effects

Peng

Herlach

Voigtmann

2017

Phys. Rev. Materials

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We investigate crystal-growth kinetics in the presence of strong shear flow in the liquid, using molecular-dynamics simulations of a binary-alloy model. Close to the equilibrium melting point, shear flow always suppresses the growth of the crystal-liquid interface. For lower temperatures, we find that the growth velocity of the crystal depends non-monotonically on the shear rate. Slow enough flow enhances the crystal growth, due to an increased particle mobility in the liquid. Stronger flow causes a growth regime that is nearly temperature-independent, in striking contrast to what one expects from the thermodynamic and equilibrium kinetic properties of the system, which both depend strongly on temperature. We rationalize these effects of flow on crystal growth as resulting from the nonlinear response of the fluid to strong shearing forces.

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Crystal growth in fluid flow: Nonlinear response effects

Peng

Herlach

Voigtmann

2017

Phys. Rev. Materials

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“…By monitoring the rate of change of the system's volume with respect to time, the kinetic growth coefficient, µ, can be determined. This approach has been applied to various one-and two-component metals [19,[26][27][28][29][30][31][32][33][34] as well as Lennard-Jones systems [23,35]. The estimated values of µ for metallic systems, obtained from FSM, have been shown to be in good agreement with those obtained for hard spheres from the capillary fluctuation method [18].…”

Section: Introductionmentioning

confidence: 82%

Crystal growth kinetics in Lennard-Jones and Weeks-Chandler-Andersen systems along the solid-liquid coexistence line

Horbach

2015

The Journal of Chemical Physics

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Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110), and (111) orientations of the Lennard-Jones (LJ) and Weeks-Chandler-Andersen (WCA) fcc crystal-liquid interface, using non-equilibrium molecular dynamics simulations. A slowing down of the growth kinetics along the coexistence line is observed, which is due to the decrease of the melting enthalpy with increasing coexistence temperature and pressure. Other quantities such as the melting pressure and liquid self-diffusion coefficient have a comparatively lesser impact on the kinetic growth coefficient. Growth kinetics of the LJ and WCA potentials become similar at large values of the melting temperature and pressure, when both resemble a purely repulsive soft-sphere potential. Classical models of crystallization from the melt are in reasonable qualitative agreement with our simulation data. Finally, several one-phase empirical melting/freezing rules are studied with respect to their validity along the coexistence line.

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“…О результатах расчета электронной структуры соединения FeSb 2 сообщается в нескольких работах. Вычисления, реализуемые в рамках различных методов, в целом показывают определенное соответствие, в том числе наличие энергетической щели или псевдощели на E F , ширина которой варьируется по различным данным в пределах 0.1−0.4 eV [9][10][11][12]. Учет многочастичных эффектов, как следует из [13], может приводить к существенному уменьшению ширины данной особенности до ∼ 30 meV.…”

Section: Introductionunclassified

Структура электронных состояний в FeSb-=SUB=-2-=/SUB=- по данным оптической спектроскопии и зонных расчетов

Князев¹,

Лукоянов²,

Кузьмин³

et al. 2019

Физика Твердого Тела

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The electronic structure and optical properties of the binary intermetallic compound FeSb2 have been studied. The band structure was calculated in the local density approximation, which showed the existence of a narrow ~0.3 eV gap in the energy spectrum of this material. The spectral characteristics were studied by ellipsometric method in the wavelength range of 0.22-18 μm. It is shown that the experimental optical conductivity of the compound in the region of interband transitions is satisfactorily interpreted in the framework of the calculations of the density of electronic states. The work was performed as part of the state assignment of the Ministry of Education and Science of the Russian Federation (theme Electron, N AAAA-A18-118020190098-5) with partial support from the Russian Foundation for Basic Research (project N 17-52-45056).

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Electronic structure and magnetic properties of CrSb2and FeSb2investigated viaab initiocalculations

Cited by 24 publications

References 30 publications

Crystal growth in fluid flow: Nonlinear response effects

Crystal growth in fluid flow: Nonlinear response effects

Crystal growth kinetics in Lennard-Jones and Weeks-Chandler-Andersen systems along the solid-liquid coexistence line

Структура электронных состояний в FeSb-=SUB=-2-=/SUB=- по данным оптической спектроскопии и зонных расчетов

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