Concepedia

A first-principles study the effects of nitrogen on the lattice distortion, mechanical, and electronic properties of (ZrHfNbTa)C1-N high entropy carbonitrides

Kai Xiong, Lingjie Yang, Fang Wang, Shunmeng Zhang, Lei You, Haijun Wu, Yong Mao

Journal of Alloys and Compounds · 2022 · 49 citations · 28 references

Concepts

Natural SciencesMaterials EngineeringMaterials ScienceCondensed Matter PhysicsCrystal StructureElectronic MaterialsCrystal ChemistryThermodynamics Of CeramicsFirst-principles ModelingLattice DistortionLattice Energy

References

28

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

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 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2011 · 25.2K citations

Computing, Visualization, Crystal Structure +10

The Elastic Behaviour of a Crystalline Aggregate

R. Hill · Proceedings of the Physical Society Section A · 1952 · 11.2K citations

Natural Sciences, Materials Engineering, Materials Science +17