Computational alternatives to generate amorphous nanoporous structures using ab initio molecular dynamics

Santiago-Cortés, C.U.; Mejía-Mendoza, L.M.; Valladares, R.M.; Valladares, Ariel A.

doi:10.1016/j.jnoncrysol.2011.10.021

Cited by 7 publications

(9 citation statements)

References 28 publications

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“…The expanding lattice approach begins with building a crystalline supercell with a given number of atoms and a density which is close to the solid materials; then the nanoporous materials are generated by rapidly increasing the volume of the cell at a high temperature near the melt point of the solid materials. This expanding lattice approach is successfully applied to generate nanoporous structures of semiconducting (carbon, silicon) and metallic (copper, silver) materials [ 69 ]. However, when comparing the pair distribution functions of the NPMs generated by the expanding lattice approach and dealloying approach with the experimental results, the dealloying technique is more suitable when dealing with alloy systems.…”

Section: Simulation On Alloy Dealloyingmentioning

confidence: 99%

The Role of Computer Simulation in Nanoporous Metals—A Review

Xia

Liu

et al. 2015

Materials

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Nanoporous metals (NPMs) have proven to be all-round candidates in versatile and diverse applications. In this decade, interest has grown in the fabrication, characterization and applications of these intriguing materials. Most existing reviews focus on the experimental and theoretical works rather than the numerical simulation. Actually, with numerous experiments and theory analysis, studies based on computer simulation, which may model complex microstructure in more realistic ways, play a key role in understanding and predicting the behaviors of NPMs. In this review, we present a comprehensive overview of the computer simulations of NPMs, which are prepared through chemical dealloying. Firstly, we summarize the various simulation approaches to preparation, processing, and the basic physical and chemical properties of NPMs. In this part, the emphasis is attached to works involving dealloying, coarsening and mechanical properties. Then, we conclude with the latest progress as well as the future challenges in simulation studies. We believe that highlighting the importance of simulations will help to better understand the properties of novel materials and help with new scientific research on these materials.

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Section: Simulation On Alloy Dealloyingmentioning

confidence: 99%

The Role of Computer Simulation in Nanoporous Metals—A Review

Xia

Liu

et al. 2015

Materials

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“…Since surface increases as porosity does, there is a competence between the backbone atoms that contribute to coordination and the voids inherent to the pores formed. As was previously mentioned, the depletion in the PDF has its origin in the pores within the supercell in pure amorphous nanoporous materials [9]. Moreover, it depends on the topology of the pores since a homogeneous distribution of them in the simulation cell would lead to a dendritic-like structure and no noticeable depletion of the PDF.…”

Section: Resultsmentioning

confidence: 87%

“…This percentage was chosen in order to avoid either short lattice expansions that might lead to high crystalline remnants in c-Cu64Zr36, or weak interactions among atoms in the supercell due to large lattice expansions [9].…”

Section: Methodsmentioning

confidence: 99%

“…However, this biasing in the initial structure influences the resulting porous structure; besides the initial crystalline structure will become distorted only in the vicinity of the porous rather than on the whole. Another method that has been reported recently by Santiago-Cortés et al [9,10], mimics, to some extent, the dealloying process followed by experimentalists to generate meso and macroporous structures. Also there is another approach that has been used to generate nanoporous semiconducting structures and some pure metallic systems: the expanding lattice (EL) approach reported by Valladares et al [11,12].…”

Section: Introductionmentioning

confidence: 99%

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Ab initio generation of binary alloy foams: the case of amorphous Cu64Zr36

Galván-Colín

Valladares

2016

Proceedings of 2nd International Electronic Conference on Materials

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We report ab initio-based processes to generate an amorphous nanoporous Cu64Zr36 metallic glass. Starting with two different initial configurations: an unstable crystalline sample (cCu64Zr36) and an amorphous sample (aCu64Zr36), the transferable expanding lattice methodpreviously used with semiconducting and pure metal systems-was applied in order to increase the volume of the cells (and atomic distances proportionally) so that the density was halved, thus obtaining 50% porosity. The initial samples were subjected to either constant room temperature ab initio molecular dynamics or geometry optimization only, which resulted in well-defined pores growing along specific spatial directions. Herewith we report partial and total pair distribution functions, as well as nearest neighbor distances and coordination numbers which let us discern differences in backbone and pore topology. Also we report the bond-angle distribution which let us track the presence of icosahedral-like short-range order which is often related to the glass forming ability in amorphous alloys. The so-called depletion of the pair distribution function at mid range order reported in the literature, along with an estimation of pore sizes are also reported.

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“…The ab initio Molecular Dynamics (AIMD) [13,14] simulation techniques are promising for the generation and study of amorphous samples. However they are computationally expensive since only systems of a few hundred of atoms can be generated in a reasonable calculation time.…”

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confidence: 99%

A theoretical approach to the nanoporous phase diagram of carbon

Mejía-Mendoza

Valdéz-González

Muñiz

et al. 2017

Carbon

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Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has not been explored from an atomistic approach. In this work we present numerical strategies to produce and study nanoporous carbon structures, using molecular dynamics simulations and a many-body potential.We designed a heating-quenching procedure in a thermodynamic region bounded by the critical, and triple point densities of carbon to study an ensemble of 1750 atomic arrangements produced at different densities, quench rates, and using graphite and diamond unit cells as precursor structures. All these samples were numerically characterized through the calculation of the free volumes, surface areas, radial distribution functions, and structure factors. We found particularly useful the potential energy dependence with sp 3 hybridization content, to determine structural phases through clustering methods. Three phases were related to graphite-like, sponge-like, and unstable states.We showed that our results are compatible with available experiments and different theoretical schemes, concluding that the use of Tersoff potential is a reliable choice to produce nanoporous structures with low computational cost.

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Computational alternatives to generate amorphous nanoporous structures using ab initio molecular dynamics

Cited by 7 publications

References 28 publications

The Role of Computer Simulation in Nanoporous Metals—A Review

The Role of Computer Simulation in Nanoporous Metals—A Review

<em><span>Ab initio</span></em><span> generation of binary alloy foams: the case of amorphous Cu<sub>64</sub>Zr<sub>36</sub></span>

A theoretical approach to the nanoporous phase diagram of carbon

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