Literature DB >> 12190540

Configurational entropy of network-forming materials.

R L C Vink1, G T Barkema.   

Abstract

We present a computationally efficient method to calculate the configurational entropy of network-forming materials. The method requires only the atomic coordinates and bonds of a single well-relaxed configuration. This is in contrast to the multiple simulations that are required for other methods to determine entropy, such as thermodynamic integration. We use our method to obtain the configurational entropy of well-relaxed networks of amorphous silicon and vitreous silica. For these materials we find configurational entropies of 0.93k(B) and 0.88k(B) per silicon atom, respectively.

Entities:  

Year:  2002        PMID: 12190540     DOI: 10.1103/PhysRevLett.89.076405

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  1 in total

1.  Polyamorphism in Yb-based metallic glass induced by pressure.

Authors:  Liangliang Li; Qiang Luo; Renfeng Li; Haiyan Zhao; Karena W Chapman; Peter J Chupas; Luhong Wang; Haozhe Liu
Journal:  Sci Rep       Date:  2017-04-25       Impact factor: 4.379

  1 in total

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