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Volumn 244, Issue 2, 1999, Pages 89-111

Modeling of continuous random networks: A case study for vitreous GeO2. I. Model generation

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; AMORPHOUS MATERIALS; CHEMICAL BONDS; COMPUTER SIMULATION; CORRELATION METHODS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NEUTRON SCATTERING; OXIDES;

EID: 0032656098     PISSN: 00223093     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3093(99)00012-5     Document Type: Article
Times cited : (14)

References (89)
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    • note
    • A breadth-first search can be viewed as a discrete analog of a diffusion process on a bonding graph. Starting from some source atom it visits all atoms of the first coordination shell then those of the second shell etc. until it finds the atom searched for or no more unvisited atoms are left. For any atom visited this procedure yields a shortest path back to the source atom. The number of bonds along such a path is the number of the source's coordination shell the atom resides in.
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    • note
    • To correct the overall density a posteriori one might consider the following two-step procedure: first the scale of the axes system the model resides in is changed isotropically i.e. in the same way for all three axes such that the model shows the correct density. Second the model is subject to a global unconstrained energy minimization during which the unsaturated atoms at the model's surface are not allowed to change their positions in order to keep the density at a constant value. The minimization reduces the stress which has been introduced by the scaling step especially with respect to the bond lengths (angles do not change on isotropic scaling). However both steps lead to violations of the geometric constraints and therefore have not been employed in the present study.
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    • this issue
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.