High-pressure phase transition of alkali metal-transition metal deuteride Li2PdD2

Yansun Yao; Elissaios Stavrou; Alexander F. Goncharov; Arnab Majumdar; Hui Wang; Vitali B. Prakapenka; Albert Epshteyn; Andrew P. Purdy

doi:10.1063/1.4986245

High-pressure phase transition of alkali metal-transition metal deuteride Li₂PdD₂

Yansun Yao^*, Elissaios Stavrou, Alexander F. Goncharov, Arnab Majumdar, Hui Wang, Vitali B. Prakapenka, Albert Epshteyn, Andrew P. Purdy

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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Abstract

A combined theoretical and experimental study of lithium palladium deuteride (Li₂PdD₂) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li₂PdD₂ transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD₂ complexes lose molecular integrity and are fused to extended [PdD₂]_∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li₂PdD₂ and alkali metal-transition metal hydrides in general.

Original language	English
Article number	234506
Journal	Journal of Chemical Physics
Volume	146
Issue number	23
DOIs	https://doi.org/10.1063/1.4986245
State	Published - 21 Jun 2017
Externally published	Yes

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title = "High-pressure phase transition of alkali metal-transition metal deuteride Li2PdD2",

abstract = "A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal-transition metal hydrides in general.",

author = "Yansun Yao and Elissaios Stavrou and Goncharov, {Alexander F.} and Arnab Majumdar and Hui Wang and Prakapenka, {Vitali B.} and Albert Epshteyn and Purdy, {Andrew P.}",

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year = "2017",

month = jun,

day = "21",

doi = "10.1063/1.4986245",

language = "英语",

volume = "146",

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TY - JOUR

T1 - High-pressure phase transition of alkali metal-transition metal deuteride Li2PdD2

AU - Yao, Yansun

AU - Stavrou, Elissaios

AU - Goncharov, Alexander F.

AU - Majumdar, Arnab

AU - Wang, Hui

AU - Prakapenka, Vitali B.

AU - Epshteyn, Albert

AU - Purdy, Andrew P.

PY - 2017/6/21

Y1 - 2017/6/21

N2 - A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal-transition metal hydrides in general.

AB - A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal-transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal-transition metal hydrides in general.

UR - http://www.scopus.com/inward/record.url?scp=85021112085&partnerID=8YFLogxK

U2 - 10.1063/1.4986245

DO - 10.1063/1.4986245

M3 - 文章

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AN - SCOPUS:85021112085

SN - 0021-9606

VL - 146

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 23

M1 - 234506

ER -

High-pressure phase transition of alkali metal-transition metal deuteride Li₂PdD₂

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