Electric field gradients in (111)In-doped (Hf/Zr)3Al2 and (Hf/Zr)4Al3 mixed compounds: ab initio calculations, perturbed angular correlation measurements and site preference.

Journal of physics. Condensed matter : an Institute of Physics journal · 2010 · Unclear · Insufficient evidence

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UnclearInsufficient evidencePaper 3301

Study snapshot

PublicationJournal of physics. Condensed matter : an Institute of Physics journal · 2010

Study typeother

Reported directionUnclear

Evidence ratingInsufficient

Abstract

The quadrupolar hyperfine interactions of in-diffused (111)In --> (111)Cd probes in polycrystalline isostructural Zr(4)Al(3) and Hf(4)Al(3) samples containing small admixtures of the phases (Zr/Hf)(3)Al(2) were investigated. A strong preference of (111)In solutes for the contaminant (Zr/Hf)(3)Al(2) minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)(3)Al(2) compounds and to understand the preferential site occupation of the minority phases by the (111)In atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.

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AI evidence extraction

Structured fields below were generated from the paper’s abstract and metadata to make the evidence easier to inspect. Automated extraction may be incomplete or incorrect; verify important details against the original paper.

Study typeother

Effect directionunclear

PopulationNot supplied

Sample sizeNot supplied

ExposureNot supplied

Evidence strengthInsufficientConfidence: 74% · Peer reviewed: yes

Main findings

Quadrupolar hyperfine interactions of in-diffused (111)In→(111)Cd probes in Zr4Al3 and Hf4Al3 samples with small admixtures of (Zr/Hf)3Al2 were investigated. A strong preference of (111)In solutes for the contaminant (Zr/Hf)3Al2 minority phases was observed, and ab initio EFG calculations were used to assign observed EFG fractions to lattice sites and to interpret preferential site occupation; effects of supercell size and local relaxation around In/Cd probes were examined.

Outcomes measured

quadrupolar hyperfine interactions
electric field gradient (EFG) at Cd nucleus
site preference/occupation of (111)In/(111)Cd probes in (Zr/Hf)3Al2 and (Zr/Hf)4Al3 phases

View raw extracted JSON

{
  "study_type": "other",
  "exposure": {
    "band": null,
    "source": null,
    "frequency_mhz": null,
    "sar_wkg": null,
    "duration": null
  },
  "population": null,
  "sample_size": null,
  "outcomes": [
    "quadrupolar hyperfine interactions",
    "electric field gradient (EFG) at Cd nucleus",
    "site preference/occupation of (111)In/(111)Cd probes in (Zr/Hf)3Al2 and (Zr/Hf)4Al3 phases"
  ],
  "main_findings": "Quadrupolar hyperfine interactions of in-diffused (111)In→(111)Cd probes in Zr4Al3 and Hf4Al3 samples with small admixtures of (Zr/Hf)3Al2 were investigated. A strong preference of (111)In solutes for the contaminant (Zr/Hf)3Al2 minority phases was observed, and ab initio EFG calculations were used to assign observed EFG fractions to lattice sites and to interpret preferential site occupation; effects of supercell size and local relaxation around In/Cd probes were examined.",
  "effect_direction": "unclear",
  "limitations": [],
  "evidence_strength": "insufficient",
  "confidence": 0.74,
  "peer_reviewed_likely": "yes",
  "keywords": [
    "perturbed angular correlation",
    "quadrupolar hyperfine interactions",
    "electric field gradient",
    "ab initio calculations",
    "(111)In",
    "(111)Cd",
    "Zr4Al3",
    "Hf4Al3",
    "(Zr/Hf)3Al2",
    "site preference"
  ],
  "suggested_hubs": []
}

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AI-extracted fields are generated from the abstract and metadata and may be incomplete or incorrect. This material is for informational purposes and is not medical advice.

Identifiers and source

DOI: 10.1088/0953-8984/22/21/215501
PubMed: 21393722

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