Density functional theory for the freezing of Lennard‐Jones binary mixtures

1989 ◽  
Vol 90 (2) ◽  
pp. 1188-1199 ◽  
Author(s):  
Steven W. Rick ◽  
A. D. J. Haymet
Keyword(s):  
Density Functional Theory ◽  
Binary Mixtures ◽  
Density Functional ◽  
Functional Theory ◽  
Lennard Jones

Bulk phase behavior and interfacial properties of binary mixtures of Lennard-Jones chains and solvent: a Density Functional Theory Study

Soft Matter ◽  
2022 ◽  
Author(s):  
Sergei A Egorov
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Phase Behavior ◽  
Binary Mixtures ◽  
Density Functional ◽  
Interfacial Properties ◽  
Bulk Phase ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Lennard Jones

A Density Functional Theory study is performed to analyze both bulk and interfacial properties of solvent-polymer binary mixtures. The effects of increasing polymer chain length on the bulk phase diagram...

First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

2009 ◽  
Vol 1200 ◽  
Author(s):  
Markus E. Gruner
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Magnetic Shape Memory ◽  
Magnetic Shape Memory Alloys ◽  
Functional Theory ◽  
Lennard Jones ◽  
Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory

1989 ◽  
Vol 2 (4-6) ◽  
pp. 393-411 ◽  
Author(s):  
Grant S. Heffelfinger ◽  
Ziming Tan ◽  
Keith E. Gubbins ◽  
Umberto Marini Bettolo Marconi ◽  
Frank Van Swol
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Cylindrical Pore ◽  
Lennard Jones
Sign in / Sign up

Export Citation Format

Share Document