Molecular statics calculation of the formation enthalpy for ternary metal systems based on the long-range empirical interatomic potentials

2007 ◽  
Vol 90 (13) ◽  
pp. 131904 ◽  
Author(s):  
X. D. Dai ◽  
J. H. Li ◽  
B. X. Liu
Keyword(s):  
Long Range ◽  
Formation Enthalpy ◽  
Interatomic Potentials ◽  
Molecular Statics ◽  
Ternary Metal

Adiabatic Corrections to Long‐Range Born–Oppenheimer Interatomic Potentials

1970 ◽  
Vol 52 (8) ◽  
pp. 4198-4211 ◽  
Author(s):  
Russell T Pack ◽  
Joseph O. Hirschfelder
Keyword(s):  
Long Range ◽  
Interatomic Potentials

Kinetics of short- and long-range B2 ordering in ternary alloys

1992 ◽  
Vol 7 (4) ◽  
pp. 946-954 ◽  
Author(s):  
B. Fultz
Keyword(s):  
Long Range ◽  
Activation Barrier ◽  
The Other ◽  
Ternary Alloys ◽  
Pair Approximation ◽  
Rate Equations ◽  
Interatomic Potentials ◽  
Barrier Heights ◽  
Vacancy Ordering ◽  
Kinetics Of

The kinetics of disorder → B2 order transformations in ternary alloys were studied in the pair approximation. The predictions of two sets of rate equations were compared, one based on an atom-atom interchange mechanism and the other based on an atom-vacancy interchange mechanism. Examples are presented to show how the evolution of order is affected by differences in interatomic potentials, differences in activation barrier heights, and effects of vacancy ordering. A wide variety of states of order are possible during the disorder → order transformation in ternary alloys, and qualitative features of the sequences of these states are discussed. The sequences of states, or “kinetic paths”, are much less intuitive than for binary alloys.

scholarly journals On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

2021 ◽  
Author(s):  
Carsten G. Staacke ◽  
Hendrik H. Heenen ◽  
Christoph Scheurer ◽  
Gábor Csányi ◽  
Karsten Reuter ◽  
...  
Keyword(s):  
Long Range ◽  
Interatomic Potentials ◽  
Battery Materials

scholarly journals On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials

2021 ◽  
Author(s):  
Carsten G. Staacke ◽  
Hendrik H. Heenen ◽  
Christoph Scheurer ◽  
Gábor Csányi ◽  
Karsten Reuter ◽  
...  
Keyword(s):  
Long Range ◽  
Interatomic Potentials ◽  
Battery Materials

Atomistic modeling to optimize composition and characterize structure of Ni–Zr–Mo metallic glasses

2015 ◽  
Vol 17 (20) ◽  
pp. 13355-13365 ◽  
Author(s):  
M. H. Yang ◽  
S. N. Li ◽  
Y. Li ◽  
J. H. Li ◽  
B. X. Liu
Keyword(s):  
Transition Metals ◽  
Long Range ◽  
Metallic Glasses ◽  
Interatomic Potential ◽  
Atomistic Modeling ◽  
Metal System ◽  
Ternary Metal

An interatomic potential was constructed for the Ni–Zr–Mo ternary metal system with the newly proposed long-range empirical formulism, which has been verified to be applicable for fcc, hcp and bcc transition metals and their alloys.

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