Four-dimensional imaging of lattice dynamics using ab-initio simulation

Abstract Time-resolved mapping of lattice dynamics in real- and momentum-space is essential to better understand several ubiquitous phenomena such as heat transport, displacive phase transition, thermal conductivity, and many more. In this regard, time-resolved diffraction and microscopy methods are...

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Autores principales:	Navdeep Rana, Aditya Prasad Roy, Dipanshu Bansal, Gopal Dixit
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/2666a2ba29ce4838a29313cc3439f55b
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spelling	oai:doaj.org-article:2666a2ba29ce4838a29313cc3439f55b2021-12-02T15:07:24ZFour-dimensional imaging of lattice dynamics using ab-initio simulation10.1038/s41524-020-00475-42057-3960https://doaj.org/article/2666a2ba29ce4838a29313cc3439f55b2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00475-4https://doaj.org/toc/2057-3960Abstract Time-resolved mapping of lattice dynamics in real- and momentum-space is essential to better understand several ubiquitous phenomena such as heat transport, displacive phase transition, thermal conductivity, and many more. In this regard, time-resolved diffraction and microscopy methods are employed to image the induced lattice dynamics within a pump–probe configuration. In this work, we demonstrate that inelastic scattering methods, with the aid of theoretical simulation, are competent to provide similar information as one could obtain from the time-resolved diffraction and imaging measurements. To illustrate the robustness of the proposed method, our simulated result of lattice dynamics in germanium is in excellent agreement with the time-resolved x-ray diffuse scattering measurement performed using x-ray free-electron laser. For a given inelastic scattering data in energy and momentum space, the proposed method is useful to image in-situ lattice dynamics under different environmental conditions of temperature, pressure, and magnetic field. Moreover, the technique will profoundly impact where time-resolved diffraction within the pump–probe setup is not feasible, for instance, in inelastic neutron scattering.Navdeep RanaAditya Prasad RoyDipanshu BansalGopal DixitNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Navdeep Rana Aditya Prasad Roy Dipanshu Bansal Gopal Dixit Four-dimensional imaging of lattice dynamics using ab-initio simulation
description	Abstract Time-resolved mapping of lattice dynamics in real- and momentum-space is essential to better understand several ubiquitous phenomena such as heat transport, displacive phase transition, thermal conductivity, and many more. In this regard, time-resolved diffraction and microscopy methods are employed to image the induced lattice dynamics within a pump–probe configuration. In this work, we demonstrate that inelastic scattering methods, with the aid of theoretical simulation, are competent to provide similar information as one could obtain from the time-resolved diffraction and imaging measurements. To illustrate the robustness of the proposed method, our simulated result of lattice dynamics in germanium is in excellent agreement with the time-resolved x-ray diffuse scattering measurement performed using x-ray free-electron laser. For a given inelastic scattering data in energy and momentum space, the proposed method is useful to image in-situ lattice dynamics under different environmental conditions of temperature, pressure, and magnetic field. Moreover, the technique will profoundly impact where time-resolved diffraction within the pump–probe setup is not feasible, for instance, in inelastic neutron scattering.
format	article
author	Navdeep Rana Aditya Prasad Roy Dipanshu Bansal Gopal Dixit
author_facet	Navdeep Rana Aditya Prasad Roy Dipanshu Bansal Gopal Dixit
author_sort	Navdeep Rana
title	Four-dimensional imaging of lattice dynamics using ab-initio simulation
title_short	Four-dimensional imaging of lattice dynamics using ab-initio simulation
title_full	Four-dimensional imaging of lattice dynamics using ab-initio simulation
title_fullStr	Four-dimensional imaging of lattice dynamics using ab-initio simulation
title_full_unstemmed	Four-dimensional imaging of lattice dynamics using ab-initio simulation
title_sort	four-dimensional imaging of lattice dynamics using ab-initio simulation
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/2666a2ba29ce4838a29313cc3439f55b
work_keys_str_mv	AT navdeeprana fourdimensionalimagingoflatticedynamicsusingabinitiosimulation AT adityaprasadroy fourdimensionalimagingoflatticedynamicsusingabinitiosimulation AT dipanshubansal fourdimensionalimagingoflatticedynamicsusingabinitiosimulation AT gopaldixit fourdimensionalimagingoflatticedynamicsusingabinitiosimulation
_version_	1718388437308932096

Four-dimensional imaging of lattice dynamics using ab-initio simulation

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