A method to apply bond‐angle constraints in molecular dynamics simulations

2020 ◽  
Author(s):  
Maria Pechlaner ◽  
Andreas P. Dorta ◽  
Zhixiong Lin ◽  
Victor H. Rusu ◽  
Wilfred F. Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bond Angle ◽  
Dynamics Simulations

scholarly journals Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (17) ◽  
pp. 9759-9766
Author(s):  
Chong Qiao ◽  
Y. R. Guo ◽  
Songyou Wang ◽  
Yu Jia ◽  
Cai-Zhuang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Bond Angle ◽  
Supercooled Liquid ◽  
Range Order ◽  
Ab Initio Molecular Dynamics ◽  
Medium Range Order ◽  
Medium Range ◽  
Dynamics Simulations

The disordered clusters in Ge3Sb2Te6 change to ordered octahedrons by adjustment of the bond-angle relationship as the temperature decreases.

Microscopic Nature of Nature Light Induced Defects

1998 ◽  
Vol 507 ◽  
Author(s):  
R. Biswas ◽  
B. C. Pana
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bond Angle ◽  
Dangling Bonds ◽  
Defect Complexes ◽  
Dynamics Simulations ◽  
Induced Defects

ABSTRACTMolecular dynamics simulations find light-induced metastable defects to be silicon dangling bonds accompanied by (Si-H)2 defect complexes that have two Si-H bonds. These complexes are formed by pairs of hydrogen breaking a silicon bond. This supports the model of Branz. These defects are the analogue of the H2* defect in c-Si and their energy correlates with the bond-angle strain. Several features of annealing including E-field induced effects are well accounted for by the (Si-H)2 defect.

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