Amorphizing non-cubic structures of carbon. The case of rhombohedral and hexagonal crystalline supercells

Romero, Cecilia; Mata, Z.; Lozano, Mario Altamirano; Barron, Hector; Valladares, R.M.; Álvarez, F.; Valladares, Ariel A.

doi:10.1016/j.jnoncrysol.2004.03.031

Cited by 5 publications

(4 citation statements)

References 21 publications

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“…One might think that our approach may be dependent on the initial crystalline structures used, but we have demonstrated that the RDFs generated starting with diamond-like low density carbon structures are practically indistinguishable from those obtained from initial hexagonal or rhombohedral structures [43,44]. …”

Section: The Undermelt-quench Approach [1] Its Variants the Methmentioning

confidence: 99%

“…Since F ast initially disrupts the atomic aggregates randomly, the probability of returning to a crystalline structure after the initial heating and cooling (amorphizing) cycle is nil for semiconductors. One might think that our approach may be dependent on the initial crystalline structures used, but we have demonstrated that the RDFs generated starting with diamond-like low density carbon structures are practically indistinguishable from those obtained from initial hexagonal or rhombohedral structures [ 43 , 44 ].…”

Section: The Undermelt-quench Approach [ mentioning

confidence: 99%

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New Approaches to the Computer Simulation of Amorphous Alloys: A Review

et al. 2011

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In this work we review our new methods to computer generate amorphous atomic topologies of several binary alloys: SiH, SiN, CN; binary systems based on group IV elements like SiC; the GeSe2 chalcogenide; aluminum-based systems: AlN and AlSi, and the CuZr amorphous alloy. We use an ab initio approach based on density functionals and computationally thermally-randomized periodically-continued cells with at least 108 atoms. The computational thermal process to generate the amorphous alloys is the undermelt-quench approach, or one of its variants, that consists in linearly heating the samples to just below their melting (or liquidus) temperatures, and then linearly cooling them afterwards. These processes are carried out from initial crystalline conditions using short and long time steps. We find that a step four-times the default time step is adequate for most of the simulations. Radial distribution functions (partial and total) are calculated and compared whenever possible with experimental results, and the agreement is very good. For some materials we report studies of the effect of the topological disorder on their electronic and vibrational densities of states and on their optical properties.

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Section: The Undermelt-quench Approach [1] Its Variants the Methmentioning

confidence: 99%

Section: The Undermelt-quench Approach [ mentioning

confidence: 99%

New Approaches to the Computer Simulation of Amorphous Alloys: A Review

et al. 2011

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“…In the present work we have applied two variants of an ab initio process which has demonstrated to lead to good results for semiconducting amorphous structures [21][22][23][24][25][26][27] and metallic structures such as amorphous and liquid aluminum [28,29], the undermelt-quench approach, to generate amorphous and liquid Cu x Zr 100 À x (x ¼64, 50, 36) alloys. We report the corresponding total and partial pair distribution functions (PDF & pPDFs) in order to study the atomic environment in each phase.…”

Section: Introductionmentioning

confidence: 99%

Short-range order in ab initio computer generated amorphous and liquid Cu–Zr alloys: A new approach

Galván-Colín

Valladares

2015

Physica B: Condensed Matter

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“…In the present work we applied a variant of a previously used ab initio approach which has been demonstrated to lead to good results for semiconducting amorphous structures [10][11][12] and metallic structures such as amorphous and liquid aluminum [1,13]: the undermelt-quench approach. We report the corresponding total and partial radial (pair) distribution functions (PDFs) in order to study the atomic arrangement in each supercell.…”

Section: Introductionmentioning

confidence: 99%

Structural and Electronic Properties of Cu₆₄Zr₃₆ BMG by ab initio Molecular Dynamics

Galván-Colín¹,

Valladares²,

Valladares³

2013

MRS Proc.

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Much attention has been given to bulk metallic glasses (BMG) in recent years, particularly those based on binary alloys due to the simplicity of their atomic composition. Although efforts to understand the atomistic features that give rise to their exceptional properties have been made, the electronic and vibrational properties have been disregarded. We undertook the task of simulating the Cu 64 Zr 36 glassy metal using a supercell with 108 atoms and a different simulational approach: the undermelt-quench approach [1]. The structure was characterized by means of the radial (pair) distribution function and the bond-angle distribution and the electronic density of states was calculated. We find that our results agree well with experimental data.

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Amorphizing non-cubic structures of carbon. The case of rhombohedral and hexagonal crystalline supercells

Cited by 5 publications

References 21 publications

New Approaches to the Computer Simulation of Amorphous Alloys: A Review

New Approaches to the Computer Simulation of Amorphous Alloys: A Review

Short-range order in ab initio computer generated amorphous and liquid Cu–Zr alloys: A new approach

Structural and Electronic Properties of Cu₆₄Zr₃₆ BMG by ab initio Molecular Dynamics

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Amorphizing non-cubic structures of carbon. The case of rhombohedral and hexagonal crystalline supercells

Cited by 5 publications

References 21 publications

New Approaches to the Computer Simulation of Amorphous Alloys: A Review

New Approaches to the Computer Simulation of Amorphous Alloys: A Review

Short-range order in ab initio computer generated amorphous and liquid Cu–Zr alloys: A new approach

Structural and Electronic Properties of Cu64Zr36 BMG by ab initio Molecular Dynamics

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Product

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Structural and Electronic Properties of Cu₆₄Zr₃₆ BMG by ab initio Molecular Dynamics