Journal ArticleDOI
An optimized interatomic potential for Cu?Ni alloys with the embedded-atom method
Berk Onat,Sondan Durukanoglu +1 more
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TLDR
A semi-empirical and many-body type model potential using a modified charge density profile for Cu-Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique is developed.Abstract:
We have developed a semi-empirical and many-body type model potential using a modified charge density profile for Cu–Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The potential is determined by fitting to experimental and first-principles data for Cu, Ni and Cu–Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic constants, diatomic bond lengths and bond energies. The generated potentials were tested by computing a variety of properties of pure elements and the alloy of Cu, Ni: the melting points, alloy mixing enthalpy, lattice specific heat, equilibrium lattice structures, vacancy formation and interstitial formation energies, and various diffusion barriers on the (100) and (111) surfaces of Cu and Ni.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Molecular dynamics simulation of nanoindentation on Cu/Ni nanotwinned multilayer films using a spherical indenter
Tao Fu,Xianghe Peng,Xiang Chen,Shayuan Weng,Ning Hu,Qibin Li,Zhongchang Wang,Zhongchang Wang +7 more
TL;DR: It is found that both twinning partial slip (TPS) and partial slip parallel with twin boundary (PSPTB) can reduce hardness and therefore should not be ignored when evaluating mechanical properties at nanoscale.
Journal ArticleDOI
Dislocation cross-slip in fcc solid solution alloys
TL;DR: In this article, the cross-slip transition path in solid solutions is calculated using atomistic methods for three representative systems of Ni-Al, Cu-Ni and Al-Mg over a range of solute concentrations.
Journal ArticleDOI
Unraveling the dislocation–precipitate interactions in high-entropy alloys
TL;DR: In this paper, a random stacking fault energy landscape along the slip plane, the lattice distortion at different temperatures, and the interface/surface energy at various crystallographic orientations are obtained.
Journal ArticleDOI
Learning grain boundary segregation energy spectra in polycrystals.
TL;DR: A machine learning framework is developed that can accurately predict the segregation tendency—quantified by the segregation enthalpy spectrum— of solute atoms at GB sites in polycrystals, based solely on the undecorated local atomic environment of such sites.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Proceedings ArticleDOI
Particle swarm optimization
TL;DR: A concept for the optimization of nonlinear functions using particle swarm methodology is introduced, and the evolution of several paradigms is outlined, and an implementation of one of the paradigm is discussed.
Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.