scholarly journals Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system

2003 ◽  
Vol 118 (16) ◽  
pp. 7651 ◽  
Author(s):  
Ruslan L. Davidchack ◽  
Brian B. Laird
Keyword(s):  
Direct Calculation ◽  
Free Energies ◽  
Lennard Jones ◽  
Interfacial Free Energies

Crystal-melt interfacial free energies in metals: fcc versus bcc

2004 ◽  
Vol 69 (2) ◽  
Author(s):  
D. Y. Sun ◽  
M. Asta ◽  
J. J. Hoyt ◽  
M. I. Mendelev ◽  
D. J. Srolovitz
Keyword(s):  
Free Energies ◽  
Interfacial Free Energies

Studies of Ag/Fe Interfacial Free Energies by Biaxial Zero Creep Experiments

2003 ◽  
Vol 10 (05) ◽  
pp. 763-769 ◽  
Author(s):  
Bing An ◽  
Tong-Jun Zhang ◽  
Chao Yuan ◽  
Kun Cui
Keyword(s):  
Rf Magnetron Sputtering ◽  
Film Stress ◽  
Multilayer Thin Films ◽  
Free Energies ◽  
Stress Monitoring ◽  
Isothermal Process ◽  
Long Duration ◽  
Grain Distribution ◽  
Interface Free Energy ◽  
Interfacial Free Energies

Biaxial zero creep experiments based on the Josell model were performed on Ag/Fe multilayer thin films to determine their interfacial free energies. Various multilayer samples on stiff wafers prepared by RF magnetron sputtering were subjected to annealing of long duration at 550°C, while a substrate curvature technique was employed for real-time film stress monitoring. Sufficient plastic flow in films makes possible a zero creep equilibrium state to present during this isothermal process, and as a result the interfacial free energies in multilayer interfaces are equilibrated with the elastic strain energies arising from the substrate bending. There is no collapse in the annealed multilayer structures. They are still stably layer-built and exhibit a column grain distribution. XRD results show that Ag and Fe layers have (111) and (110) preferred orientations, respectively. In accordance with a revised Josell model, the equilibrium stresses were measured and the Ag (111)/ Fe (110) interface free energy at 550°C was found to be 0.97 ± 0.13 J/m 2.

Direct calculation of the binding free energies of FKBP ligands

2005 ◽  
Vol 123 (8) ◽  
pp. 084108 ◽  
Author(s):  
Hideaki Fujitani ◽  
Yoshiaki Tanida ◽  
Masakatsu Ito ◽  
Guha Jayachandran ◽  
Christopher D. Snow ◽  
...  
Keyword(s):  
Direct Calculation ◽  
Free Energies ◽  
Binding Free Energies

Methods to extract interfacial free energies of flat and curved interfaces from computer simulations

2009 ◽  
Vol 177 (1) ◽  
pp. 103-127 ◽  
Author(s):  
M. Schrader ◽  
P. Virnau ◽  
D. Winter ◽  
T. Zykova-Timan ◽  
K. Binder
Keyword(s):  
Computer Simulations ◽  
Free Energies ◽  
Interfacial Free Energies

The Effect of Interfacial Free Energies on the Stability of Microlaminates

2000 ◽  
Vol 652 ◽  
Author(s):  
A. C. Lewis ◽  
A. B. Mann ◽  
D. van Heerden ◽  
D. Josell ◽  
T. P. Weihs
Keyword(s):  
Electron Microscopy ◽  
Grain Boundary ◽  
High Temperatures ◽  
Free Energies ◽  
Microstructural Stability ◽  
Creep Tests ◽  
Interfacial Energies ◽  
Transmission Electron ◽  
The Stability ◽  
Interfacial Free Energies

ABSTRACTLaminated composites with polycrystalline layers typically break down at high temperatures through grain boundary grooving and the pinch-off of individual layers. Such materials, when exposed to high temperatures, develop grooves where grain boundaries meet the interfaces between layers. The depths of the grooves are controlled by the ratios of grain boundary and interfacial free energies, γgb/γint. Depending on the dimensions of the grains, these grooves can extend through the entire layer, causing pinch-off at the grain boundary. This pinch-off destroys the layering and eventually leads to a gross coarsening of the microstructure. Because microstructural stability is critical to performance for most applications, the ability to understand and predict the stability of microlaminates is a necessary tool. An existing model of this capillarity-driven breakdown requires the interfacial free energies, γgb and γint, as input parameters. Both biaxial and uniaxial zero creep tests have been used in conjunction with transmission electron microscopy to measure these interfacial energies in Ag/Ni and Nb/Nb5Si3 microlaminates.

Temperature-Dependent Wettability of Water on a Nickel Surface at Pressurized Condition: A Molecular Dynamics Study

2019 ◽  
Author(s):  
Dong-Lei Zeng ◽  
Biao Feng ◽  
Jia-Wen Song ◽  
Li-Wu Fan
Keyword(s):  
Contact Angle ◽  
Hydrogen Bonds ◽  
Average Energy ◽  
Contact Angles ◽  
Nickel Surface ◽  
Free Energies ◽  
Water Droplets ◽  
Temperature Dependent ◽  
Interfacial Free Energies ◽  
Solid Liquid

Abstract Temperature-dependent wettability of water droplets on a metal surface in a pressurized environment is of great theoretical and practical significance. In this paper, molecular dynamic simulation is used to study this problem by relating the temperature-dependent apparent contact angles to the changes in solid-liquid and solid-vapor interfacial free energies and hydrogen bonds in the nano-sized water droplets with increasing the temperature. The temperature range of interest is set from 298 K to 538 K in a 20 K interval under a constant pressure of 7 MPa. The results show that the contact angle in general decreases with raising the temperature and decreasing trend can be divided into two sections with different slopes. The contact angle drops slowly when the temperature is below 458 K as a critical point. Beyond this point, the contact angle shows a much steeper decrease. The difference between solid-vapor and solid-liquid interfacial free energies is found to decrease slightly with temperature. Combining with that the surface tension drops with increasing the temperature, a decreasing trend of the contact angle is expected according to the Young’s equation. As the temperature increases, the number and average energy of the hydrogen bonds both decrease, and the hydrogen bonds tend to aggregate at the bottom of the nano-droplets.

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