Role of geometry and coherent twin boundaries in mechanical response of Cu〈110〉 nanopillars under tensile loading: insights from molecular dynamics simulations

Namakian, Reza; Meng, Wen Jin; Moldovan, Dorel

doi:10.1007/s10853-024-09632-2

J Mater Sci

2024

DOI: 10.1007/s10853-024-09632-2

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Role of geometry and coherent twin boundaries in mechanical response of Cu〈110〉 nanopillars under tensile loading: insights from molecular dynamics simulations

Reza Namakian,

Wen Jin Meng,

Dorel Moldovan

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Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

Tran,

D’Agosta,

Bescond

et al. 2024

Physica Status Solidi (b)

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Herein, a highly practical first‐principles approach for studying phonon transport across various materials, ranging from low‐dimensional systems to three‐dimensional bulk structures, as well as nanostructures, is presented. This method integrates the nonequilibrium Green's function (NEGF) formalism with ab initio calculations of dynamical matrices generated by Quantum Espresso. A detailed technical approach for extracting atomistic force constants and forming dynamical matrices that adhere to the tri‐diagonal technique within the NEGF framework is provided. Additionally, an efficient method for constructing dynamical matrices of conventional cells from those of primary cells is introduced, remarkably reducing the computational costs associated with density‐functional theory calculations. The robustness and applicability of this methodology are validated through several case studies.

show abstract

Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

Tran,

D’Agosta,

Bescond

et al. 2024

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

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Role of geometry and coherent twin boundaries in mechanical response of Cu〈110〉 nanopillars under tensile loading: insights from molecular dynamics simulations

Cited by 1 publication

References 56 publications

Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

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