TY - JOUR
T1 - The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations
AU - Lee, Byeong Joo
AU - Ko, Won Seok
AU - Kim, Hyun Kyu
AU - Kim, Eun Ha
PY - 2010/12
Y1 - 2010/12
N2 - Atomistic simulations such as molecular dynamics and Monte Carlo are widely used for understanding the material behavior at a more fundamental level, e.g., at the atomic level. However, there still exist limitations in the variety of material systems, specimen size and simulation time. This article briefly outlines the formalism and performance of the second nearest-neighbor modified embedded-atom method, an interatomic potential formalism applicable to a wide range of materials systems. Recent progresses made to overcome the inherent size and time limitations of atomistic simulations are also introduced along with the challenges still remaining in extending their applicability. Finally, the authors release all the potential parameter sets for elements and alloy systems, and relevant homemade atomistic simulation codes based on the interatomic potential formalism with a user guide.
AB - Atomistic simulations such as molecular dynamics and Monte Carlo are widely used for understanding the material behavior at a more fundamental level, e.g., at the atomic level. However, there still exist limitations in the variety of material systems, specimen size and simulation time. This article briefly outlines the formalism and performance of the second nearest-neighbor modified embedded-atom method, an interatomic potential formalism applicable to a wide range of materials systems. Recent progresses made to overcome the inherent size and time limitations of atomistic simulations are also introduced along with the challenges still remaining in extending their applicability. Finally, the authors release all the potential parameter sets for elements and alloy systems, and relevant homemade atomistic simulation codes based on the interatomic potential formalism with a user guide.
KW - Atomistic simulation
KW - Hybrid simulation
KW - Interatomic potential
KW - Modified embedded-atom method
KW - Multi-scale simulation
UR - http://www.scopus.com/inward/record.url?scp=78249279366&partnerID=8YFLogxK
U2 - 10.1016/j.calphad.2010.10.007
DO - 10.1016/j.calphad.2010.10.007
M3 - Article
AN - SCOPUS:78249279366
SN - 0364-5916
VL - 34
SP - 510
EP - 522
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
IS - 4
ER -