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Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr–Hf–Nb Laves phase

https://doi.org/10.2139/ssrn.6899015
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Structure‐Bonding Relationships in the Laves Phases
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Structural investigations of the Nb1−xSixT2 and Nb1−xAlxT2 (T Cr, Mn, Fe, Co, Ni) systems
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Role of crystal defects on brittleness of C15 Cr2Nb Laves phase
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Design of multicomponent alloys with C14 laves phase structure for hydrogen storage assisted by computational thermodynamic
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Thermodynamic modeling of Laves phases in the Cr–Hf and Cr–Ti systems: Reassessment using first-principles results
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Thermodynamic modeling of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr system
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Phase transitions and elastic anisotropies of SiC polymorphs under high pressure
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Pseudopotentials for high-throughput DFT calculations
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First-principles calculations on the stacking fault energy, surface energy and dislocation properties of NbCr2 and HfCr2
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Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
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Microscopic theory of hardness and design of novel superhard crystals
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First-principles studies of defects, mechanical properties and electronic structure of Cr-based Laves phases
inferredcites →https://doi.org/10.1016/j.intermet.2008.11.012openalex-snapshot
First-principles study of the ideal cleavage fracture of Cr2Nb microalloyed by X (Al, Ni, Co, Ti)
inferredcites →https://doi.org/10.1016/j.intermet.2022.107643openalex-snapshot
High-pressure synthesis and superconductivity of the novel laves phase BaIr2
inferredcites →https://doi.org/10.1016/j.jallcom.2020.158040openalex-snapshot
Micromechanism in fracture toughness of NbCr2 laves phase improved by nickel alloying: first-principles calculation
inferredcites →https://doi.org/10.1016/j.jallcom.2022.165219openalex-snapshot
Laves type intermetallic compounds as hydrogen storage materials: A review
inferredcites →https://doi.org/10.1016/j.jmmm.2017.12.079openalex-snapshot
Electronic, magnetic and mechanical properties of (Fe,Ni)2Nb from density functional theory
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Theoretical investigations of NiTiSn and CoVSn compounds
inferredcites →https://doi.org/10.1016/j.matchemphys.2013.09.056openalex-snapshot
Ab initio study of stacking faults and deformation mechanism in C15 Laves phases Cr2X (X = Nb, Zr, Hf)
inferredcites →https://doi.org/10.1016/j.physb.2023.415641openalex-snapshot
Comprehensive DFT exploration of structural, electronic, magnetic and elastic properties of HfM2 (M = Cr, Mn, and Fe) intermetallic compounds
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A comparative study of structural, elastic, electronic, thermophysical, and optical properties of cubic binary lave-phase intermetallic compounds of HfX2 (X = cr, mo, and W): An ab initio insight
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Structural, electronic and elastic properties of the C14 NbCr2 Laves phase under hydrostatic pressure
inferredcites →https://doi.org/10.1016/s0921-5093(97)00589-3openalex-snapshot
Elastic and mechanical properties of Nb(Cr,V)2 C15 Laves phases
inferredcites →https://doi.org/10.1016/s0966-9795(98)00005-3openalex-snapshot
Phase stability and elastic moduli of Cr2Nb by first-principles calculations
inferredcites →https://doi.org/10.1021/j100135a014openalex-snapshot
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
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Elasticity and Anelasticity of Metals.
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Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
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Equation of state and thermodynamic parameters of NaCl to 300 kbar in the high‐temperature domain
inferredcites →https://doi.org/10.1039/tf9706601065openalex-snapshot
Thermodynamic properties of TaCr 2 and NbCr 2
inferredcites →https://doi.org/10.1063/1.1709819openalex-snapshot
The Elastic Anisotropy of Crystals
inferredcites →https://doi.org/10.1063/1.368733openalex-snapshot
Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2
inferredcites →https://doi.org/10.1080/14786435.2013.778427openalex-snapshot
First-principles studies of the structural and electronic properties of the C14 Laves phase XCr2(X = Ti, Zr, Nb, Hf and Ta)
inferredcites →https://doi.org/10.1088/0370-1298/65/5/307openalex-snapshot
The Elastic Behaviour of a Crystalline Aggregate
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-snapshot
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.49.16223openalex-snapshot
Improved tetrahedron method for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.70.184435openalex-snapshot
Ab initioapproach of the hydrogen insertion effect on the magnetic properties of YFe2
inferredcites →https://doi.org/10.1103/physrevb.73.174112openalex-snapshot
Elastic properties of olivine Li x FePO 4 from first principles
inferredcites →https://doi.org/10.1103/physrevlett.101.055504openalex-snapshot
Universal Elastic Anisotropy Index
inferredcites →https://doi.org/10.1103/physrevlett.103.235501openalex-snapshot
Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying
inferredcites →https://doi.org/10.1103/physrevlett.122.045502openalex-snapshot
Energy-Ratio-Based Measure of Elastic Anisotropy
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.82.3296openalex-snapshot
Thermal Contraction and Disordering of the Al(110) Surface
inferredcites →https://doi.org/10.1107/s0021889808012016openalex-snapshot
VESTA: a three-dimensional visualization system for electronic and structural analysis
inferredcites →https://doi.org/10.3390/cryst8050225openalex-snapshot
The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds
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