scholarly journals Molecular-dynamics simulations of binary Pd-Si metal alloys: Glass formation, crystallisation and cluster properties

2018 ◽  
Vol 487 ◽  
pp. 72-86 ◽  
Author(s):  
Muhammad Faruq ◽  
Antoine Villesuzanne ◽  
Guosheng Shao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Glass Formation ◽  
Metal Alloys ◽  
Cluster Properties ◽  
Dynamics Simulations

Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids

Soft Matter ◽  
2019 ◽  
Vol 15 (6) ◽  
pp. 1223-1242 ◽  
Author(s):  
Jui-Hsiang Hung ◽  
Tarak K. Patra ◽  
Venkatesh Meenakshisundaram ◽  
Jayachandra Hari Mangalara ◽  
David S. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Throughput ◽  
Glass Formation ◽  
Supercooled Liquids ◽  
Localization Transition ◽  
Glass Forming ◽  
Particle Localization ◽  
Dynamics Simulations ◽  
Universal Localization

High-throughput simulations reveal a universal onset of particle localization in diverse glass-forming liquids.

AB INITIO MOLECULAR DYNAMICS SIMULATIONS ON LOCAL STRUCTURE AND ELECTRONIC PROPERTIES IN LIQUID Sb FROM 913 K TO 1193 K

2013 ◽  
Vol 27 (05) ◽  
pp. 1350012 ◽  
Author(s):  
QING-HAI HAO ◽  
Y. D. LI ◽  
XIANG-SHAN KONG ◽  
C. S. LIU
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Order Parameter ◽  
Bond Order ◽  
Ab Initio Molecular Dynamics ◽  
Wave Number ◽  
Cluster Properties ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb . There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973–1023 K.

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