Concepedia

Effects of lattice distortion and chemical short-range ordering on the incipient behavior of Ti-based multi-principal element alloys: MD simulations and DFT calculations

Xiangkai Zhang, Jie Yan, Y.H. Chen, R. Kevorkyants, Tongqi Wen, Xun Sun, Alice Hu, J.C. Huang

International Journal of Plasticity · 2023 · 26 citations · 91 references

Open access

Concepts

Materials ScienceMaterials EngineeringEngineeringMechanical EngineeringCondensed Matter PhysicsApplied PhysicsMaterial ModelingMaterial SimulationAlloy DesignLattice DistortionSolid MechanicsMetallurgical InteractionDft CalculationsAlloy PhaseMd SimulationsMicrostructure

References

91

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations

Numerical Analysis, Engineering, Computational Chemistry +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations

Optical Materials, Engineering, Acoustic Metamaterial +18

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

Numerical Analysis, Spectral Theory, Wave Vector +19

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 43.6K citations

Engineering, Fast Parallel Algorithms, Parallel Programming +6