The effect of temperature on the Lennard–Jones (6–12) pair potential function

2002 ◽  
Vol 589-590 ◽  
pp. 329-335 ◽  
Author(s):  
A. Nasehzadeh ◽  
M. Mohseni ◽  
K. Azizi
Keyword(s):  
Potential Function ◽  
Pair Potential ◽  
Effect Of Temperature ◽  
Lennard Jones

An accurate pair potential function for diatomic systems

2014 ◽  
Vol 591 ◽  
pp. 69-77 ◽  
Author(s):  
Jianing Colin Xie ◽  
Tapas Kar ◽  
Rui-Hua Xie
Keyword(s):  
Potential Function ◽  
Pair Potential ◽  
Diatomic Systems

The ArKr pair potential function

1978 ◽  
Vol 57 (1) ◽  
pp. 128-130 ◽  
Author(s):  
B. Schramm
Keyword(s):  
Potential Function ◽  
Pair Potential

EFFECT OF TEMPERATURE ON INTRINSIC LOCALIZED MODES IN ANHARMONIC LATTICES

2000 ◽  
Vol 14 (27n28) ◽  
pp. 1001-1007 ◽  
Author(s):  
J. N. TEIXEIRA RABELO ◽  
E. S. CARDOSO ◽  
V. I. ZUBOV
Keyword(s):  
Linear Chain ◽  
Effect Of Temperature ◽  
Localized Modes ◽  
Jones Potential ◽  
Intrinsic Localized Modes ◽  
Lennard Jones ◽  
Self Consistent Field ◽  
Special Case ◽  
Repulsion And Attraction ◽  
Parity Mode

We study the effect of temperature on Intrinsic Localized Modes (ILM) in anharmonic lattices. An approach is proposed based on the Method of the Unsymmetrized Self-Consistent Field (USF). The special case of an odd-parity mode in an anharmonic linear chain with Mie–Lennard–Jones potential is investigated in more detail. We find that in the weak anharmonic approximation, an increasing of temperature does not change the pattern of the mode, leading to a very small decreasing of the displacement amplitudes and a decreasing of the mode frequency. The frequency of the mode increases with increasing of both the repulsion and attraction indexes. This effect is more sensitive to the repulsion index.

scholarly journals Изменение свойств железа при ОЦК-ГЦК-фазовом переходе

2021 ◽  
Vol 63 (2) ◽  
pp. 191
Author(s):  
М.Н. Магомедов
Keyword(s):  
Phase Transition ◽  
Thermal Expansion ◽  
Elastic Modulus ◽  
Coefficient Of Thermal Expansion ◽  
Pair Potential ◽  
Specific Surface Energy ◽  
Pressure Derivative ◽  
Lennard Jones ◽  
Crystal Properties ◽  
Fcc Phase

Using the previously developed method for calculating crystal properties based on the Mie–Lennard-Jones pair potential, the thermodynamic properties of the BCC and FCC phases of iron at the temperature of the polymorphic BCC-FCC phase transition are calculated. 23 properties of iron and their changes during the BCC-FCC transition are calculated. Calculations have shown that properties such as the Gruneisen parameter, the coefficient of thermal expansion, and the heat capacity practically do not change during the BCC-FCC transition. The elastic modulus, specific entropy, Poisson's ratio, and specific surface energy change in the same way as the molar volume, i.e. within 1%. The Debye temperature and its pressure derivative decrease at the BCC-FCC transition in the same way as the distance between the centers of the nearest atoms increases, i.e. within 2-3%. Based on the analysis of experimental data known from the literature, it is shown that even relatively accurately measured parameters such as the coefficient of thermal expansion and elastic modulus are measured with an error exceeding the values of jumps in these parameters at the BCC-FCC transition. It is indicated that amorphization or nanostructuring of a certain portion of iron during the BCC-FCC transition can contribute to changes in the properties of iron during this phase transition.

Monte Carlo Simulations with an Improved Potential Function for Cu(II)-Water Including Neighbour Ligand Corrections

1991 ◽  
Vol 46 (4) ◽  
pp. 357-362 ◽  
Author(s):  
Bernd M. Rode ◽  
Saiful M. Islam
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Potential Function ◽  
Hydration Shell ◽  
Pair Potential ◽  
Computational Effort ◽  
Direct Construction ◽  
Simple Method ◽  
Dilute Aqueous Solution ◽  
Simple Pair

Abstract Monte Carlo simulations for a Cu2+ ion in infinitely dilute aqueous solution were performed on the basis of a simple pair potential function leading to a first-shell coordination number of 8, in contrast to experimental data. A simple method was introduced therefore, which allows the direct construction of a pair potential containing the most relevant 3-body interactions by means of a correction for the nearest neighbour ligands in the ion's first hydration shell. This procedure leads to much improved results, without significant increase in computational effort during potential construction and simulation

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