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Crystal Structure Prediction of Meta...

Zhang, Qi,

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Crystal Structure Prediction of Metal Chalcogenides /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Crystal Structure Prediction of Metal Chalcogenides // Qi Zhang.
Author:	Zhang, Qi,
Description:	1 electronic resource (99 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-03, Section: B.
Contained By:	Dissertations Abstracts International86-03B.
Subject:	Physics. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31487286
ISBN:	9798384085485

Crystal Structure Prediction of Metal Chalcogenides /
Zhang, Qi,

Crystal Structure Prediction of Metal Chalcogenides /Qi Zhang. - 1 electronic resource (99 pages)

Source: Dissertations Abstracts International, Volume: 86-03, Section: B.

A novel crystal structure prediction (CSP) method has been developed to predict energetically favorable (stable) structures based on targeted chemical compositions. It leverages the structural characteristics of recurring motifs featured in many crystals and symmetry restrictions from space groups to effectively lower the degrees of freedom of a system when conducting CSP simulations. The proposed method is applied to predicting low-energy structures of two metal chalcogenide systems: Li3PS4 and Na6Ge2Se6 . Both systems feature rigid bodies in their structures as building blocks, making them particularly suited to the proposed method. The validity and effectiveness of this method are demonstrated by not only identifying the experimentally observed phases for both chemical compositions but also predicting a novel Na6Ge2Se6 phase that possesses much lower energy than the currently known lowest energy phase, as evaluated through first-principles calculations. This predicted Na6Ge2Se6 phase is then directly compared to the observed one in terms of structural, elastic, electronic, phonon, thermal, and optical properties. The results display differences and similarities across every aspect as well as showing the mechanical and dynamic stability of the predicted Na6Ge2Se6 phase and a lower free energy at elevated temperatures than its observed counterpart. The method is then extended to quaternary systems: LiZnPS4 and LiMnPS4. The lowest energy structure identified through CSP simulations for LiZnPS4 coincides with the synthesized phase. For LiMnPS4 , an even lower energy phase is predicted that has never been reported before. This phase is dynamically stable and possesses lower free energy at elevated temperatures. Additionally, a few metastable candidates are also identified.

English

ISBN: 9798384085485Subjects--Topical Terms:

516296
Physics.
Subjects--Index Terms:

Crystal structure prediction

Crystal Structure Prediction of Metal Chalcogenides /
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100 1 $a Zhang, Qi, $e author. $3 3822656
245 1 0 $a Crystal Structure Prediction of Metal Chalcogenides / $c Qi Zhang.
264 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2024
300 $a 1 electronic resource (99 pages)
336 $a text $b txt $2 rdacontent
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500 $a Source: Dissertations Abstracts International, Volume: 86-03, Section: B.
500 $a Advisors: Chernatynskiy, Alexksandr Committee members: Medvedeva, Julia E.; Vojta, Thomas; Hor, Yew San; Choudhury, Amitava.
502 $b Ph.D. $c Missouri University of Science and Technology $d 2024.
520 $a A novel crystal structure prediction (CSP) method has been developed to predict energetically favorable (stable) structures based on targeted chemical compositions. It leverages the structural characteristics of recurring motifs featured in many crystals and symmetry restrictions from space groups to effectively lower the degrees of freedom of a system when conducting CSP simulations. The proposed method is applied to predicting low-energy structures of two metal chalcogenide systems: Li3PS4 and Na6Ge2Se6 . Both systems feature rigid bodies in their structures as building blocks, making them particularly suited to the proposed method. The validity and effectiveness of this method are demonstrated by not only identifying the experimentally observed phases for both chemical compositions but also predicting a novel Na6Ge2Se6 phase that possesses much lower energy than the currently known lowest energy phase, as evaluated through first-principles calculations. This predicted Na6Ge2Se6 phase is then directly compared to the observed one in terms of structural, elastic, electronic, phonon, thermal, and optical properties. The results display differences and similarities across every aspect as well as showing the mechanical and dynamic stability of the predicted Na6Ge2Se6 phase and a lower free energy at elevated temperatures than its observed counterpart. The method is then extended to quaternary systems: LiZnPS4 and LiMnPS4. The lowest energy structure identified through CSP simulations for LiZnPS4 coincides with the synthesized phase. For LiMnPS4 , an even lower energy phase is predicted that has never been reported before. This phase is dynamically stable and possesses lower free energy at elevated temperatures. Additionally, a few metastable candidates are also identified.
546 $a English
590 $a School code: 0587
650 4 $a Physics. $3 516296
650 4 $a Engineering. $3 586835
650 4 $a Physical chemistry. $3 1981412
650 4 $a Energy. $3 876794
653 $a Crystal structure prediction
653 $a First-principles calculations
653 $a Metal chalcogenides
653 $a Low-energy structures
653 $a Chemical compositions
690 $a 0605
690 $a 0537
690 $a 0494
690 $a 0791
710 2 $a Missouri University of Science and Technology. $b Physics. $e degree granting institution. $3 3822657
720 1 $a Chernatynskiy, Alexksandr $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-03B.
790 $a 0587
791 $a Ph.D.
792 $a 2024
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31487286