Literature DB >> 28938808

Entropy based fingerprint for local crystalline order.

Pablo M Piaggi1, Michele Parrinello2.   

Abstract

We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.

Year:  2017        PMID： 28938808     DOI： 10.1063/1.4998408

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  6 in total

1.  Hypocrystalline ceramic aerogels for thermal insulation at extreme conditions.

Authors:  Jingran Guo; Shubin Fu; Yuanpeng Deng; Xiang Xu; Shujin Laima; Dizhou Liu; Pengyu Zhang; Jian Zhou; Han Zhao; Hongxuan Yu; Shixuan Dang; Jianing Zhang; Yingde Zhao; Hui Li; Xiangfeng Duan
Journal:  Nature       Date:  2022-06-29       Impact factor: 69.504

2.  Molecular dynamics simulations of liquid silica crystallization.

Authors:  Haiyang Niu; Pablo M Piaggi; Michele Invernizzi; Michele Parrinello
Journal:  Proc Natl Acad Sci U S A       Date:  2018-05-07       Impact factor: 11.205

3.  Local structure in deeply supercooled liquids exhibits growing lengthscales and dynamical correlations.

Authors:  James E Hallett; Francesco Turci; C Patrick Royall
Journal:  Nat Commun       Date:  2018-08-16       Impact factor: 14.919

4.  Structure-dynamics relationships in cryogenically deformed bulk metallic glass.

Authors:  Florian Spieckermann; Daniel Şopu; Viktor Soprunyuk; Michael B Kerber; Jozef Bednarčík; Alexander Schökel; Amir Rezvan; Sergey Ketov; Baran Sarac; Erhard Schafler; Jürgen Eckert
Journal:  Nat Commun       Date:  2022-01-10       Impact factor: 14.919

5.  Inducing thermodynamically blocked atomic ordering via strongly driven nonequilibrium kinetics.

Authors:  Chulho Jung; Yungok Ihm; Do Hyung Cho; Heemin Lee; Daewoong Nam; Sangsoo Kim; In-Tae Eom; Jaehyun Park; Chan Kim; Yoonhee Kim; Jiadong Fan; Nianjing Ji; James R Morris; Shigeki Owada; Kensuke Tono; Ji Hoon Shim; Huaidong Jiang; Makina Yabashi; Tetsuya Ishikawa; Do Young Noh; Changyong Song
Journal:  Sci Adv       Date:  2021-12-22       Impact factor: 14.136

6.  Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation.

Authors:  Brian Joseph Edwards; Mohammad Hadi Nafar Sefiddashti; Bamin Khomami
Journal:  Entropy (Basel)       Date:  2022-01-25       Impact factor: 2.524
  6 in total

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