Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field
The complexity of the molecular recognition and assembly of biotic–abiotic interfaces on a
scale of 1 to 1000 nm can be understood more effectively using simulation tools along with …
scale of 1 to 1000 nm can be understood more effectively using simulation tools along with …
Lattice instabilities in metallic elements
Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …
centered close packed, or hexagonal close packed. If the bcc lattice is the …
Charting the complete elastic properties of inorganic crystalline compounds
The elastic constant tensor of an inorganic compound provides a complete description of the
response of the material to external stresses in the elastic limit. It thus provides fundamental …
response of the material to external stresses in the elastic limit. It thus provides fundamental …
Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys
D Farkas, A Caro - Journal of materials research, 2020 - cambridge.org
A set of embedded atom model (EAM) interatomic potentials was developed to represent
highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic …
highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic …
Elastic constants of cubic crystals
M Jamal, SJ Asadabadi, I Ahmad… - Computational Materials …, 2014 - Elsevier
In this paper we present details of our developed open source software, cubic-elastic, for the
calculation of the elastic constants (ECs) of cubic crystals. The comparison of the calculated …
calculation of the elastic constants (ECs) of cubic crystals. The comparison of the calculated …
Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations
We evaluate the ability of the embedded-atom method (EAM) potentials and the tight-
binding (TB) method to predict reliably energies and stability of nonequilibrium structures by …
binding (TB) method to predict reliably energies and stability of nonequilibrium structures by …
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
We demonstrate an approach to the development of many-body interatomic potentials for
monoatomic metals with improved accuracy and reliability. The functional form of the …
monoatomic metals with improved accuracy and reliability. The functional form of the …
Development of new interatomic potentials appropriate for crystalline and liquid iron
Two procedures were developed to fit interatomic potentials of the embedded-atom method
(EAM) form and applied to determine a potential which describes crystalline and liquid iron …
(EAM) form and applied to determine a potential which describes crystalline and liquid iron …
Accurate simulation of surfaces and interfaces of face-centered cubic metals using 12− 6 and 9− 6 Lennard-Jones potentials
Molecular dynamics and Monte Carlo simulations often rely on Lennard-Jones (LJ)
potentials for nonbond interactions. We present 12− 6 and 9− 6 LJ parameters for several …
potentials for nonbond interactions. We present 12− 6 and 9− 6 LJ parameters for several …