First-Principles Calculations of Mo2FeB2 Properties Under High Pressure

First-principles calculations investigate the structural, electronic, magnetic, and elastic properties of the ternary boride Mo2FeB2 under high pressure. The dataset includes analyses of density of states, atom population, Mulliken overlap population, and thermal dynamic properties using the quasiharmonic Debye model. It was authored by Wang Bin and published in June 2020.

Use Cases

• Analyze the relationship between pressure and magnetic moments to study the stability of the antiferromagnetic phase in Mo2FeB2.
• Model the strengthening of B-B bonds and weakening of B-Mo covalency with increasing pressure using density of states and Mulliken overlap population data.
• Correlate calculated bulk modulus, shear modulus, and Young's modulus with applied pressure to understand material stiffness.
• Investigate the sensitivity of heat capacity to temperature versus pressure based on the provided thermal dynamic property calculations.

Strengths

• Data is derived from first-principles calculations, a rigorous computational physics method.
• Includes analysis of multiple material properties: structural, electronic, magnetic, elastic, and thermal dynamic.
• Published under a permissive CC0 1.0 license, allowing for unrestricted reuse.

Limitations

• The dataset is a computational simulation, not experimental measurements, which may limit direct empirical validation.
• No raw tabular data or file formats are specified, making direct programmatic analysis difficult.
• The data is from a single study (2020) and may not reflect the latest computational methods or findings.

Provenance

Source

Dryad digital repository.

Collection Method

Generated via first-principles calculations and the quasiharmonic Debye model.

Freshness

Last updated in June 2020.