Mechanical Properties of DO3 Based on First Principles

Zhang, Qingdong; Huang, Gang; Li, Shuo

doi:10.3390/cryst10060488

Cited by 6 publications

(2 citation statements)

References 35 publications

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“…Binary Heusler alloys can display the X 3 Z (3:1) chemical formula, with X being the transition metals and Z elements of the main group [36]. These alloys present a face-centered cubic structure D03-type and present the same space group Fm-3m of full Heusler alloys.…”

Section: Binary Heusler Alloysmentioning

confidence: 99%

Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review

Wederni,

Daza,

Ben Mbarek

et al. 2024

Metals

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Heusler alloys, which were unintentionally discovered at the start of the 20th century, have become intriguing materials for many extraordinary functional applications in the 21st century, including smart devices, spintronics, magnetic refrigeration and the shape memory effect. With this review article, we would like to provide a comprehensive review on the recent progress in the development of Heusler alloys, especially Ni-Mn based ones, focusing on their structural crystallinity, order-disorder atoms, phase changes and magnetic ordering atoms. The characterization of the different structures of these types of materials is needed, where a detailed exploration of the crystal structure is presented, encompassing the influence of temperature and compositional variations on the exhibited phases. Hence, this class of materials, present at high temperatures, consist of an ordered austenite with a face-centered cubic (FCC) superlattice as an L21 structure, or body-centered cubic (BCC) unit cell as a B2 structure. However, a low-temperature martensite structure can be produced as an L10, 10M or 14M martensite structures. The crystal lattice structure is highly dependent on the specific elements comprising the alloy. Additionally, special emphasis is placed on phase transitions within Heusler alloys, including martensitic transformations ranging above, near or below room temperature and magnetic transitions. Therefore, divers’ crystallographic defects can be presented in such types of materials affecting their structural and magnetic properties. Moreover, an important property of Heusler compounds, which is the ability to regulate the valence electron concentration through element substitution, is discussed. The possible challenges and remaining issues are briefly discussed.

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Section: Binary Heusler Alloysmentioning

confidence: 99%

Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review

Wederni,

Daza,

Ben Mbarek

et al. 2024

Metals

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“…Here, we apply the same methods to the FeSi alloy with less than 33 at% Si, focusing mainly on microstructures. This is the first time first-principles based study on microstructures of the FeSi alloy, although mechanical properties of the ironrich FeSi alloy have already been investigated by atomistic modeling based on first-principles calculations, [27][28][29] and the magnetocrystalline anisotropy of D0 3 -Fe 3 Si was studied by using first-principles calculations. 30)…”

Section: Introductionmentioning

confidence: 99%

Microstructures in Iron-rich FeSi Alloys by First-principles Phase Field and Special Quasirandom Structure Methods

et al. 2023

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Coarse grained phase morphologies of iron-rich region of FeSi alloys at 1 050 K are investigated by using first-principles phase field and special quasirandom structure methods without relying on any experimental or empirical information. From the free energy comparison, we find that, for the Si concentration less than 25 at%, a solid-solution-like homogeneous phase is most stable, although a random pattern in nm scale consisting of B2 Fe 4-x Si x and D0 3 Fe 3 Si phases may appear at 12.5 at% Si at somewhat lower temperatures. We make a conjecture that, around 12.5 at% Si, such a random pattern in nm scale is the origin of the zero magnetostriction and low magnetic anisotropy. This solves a long-standing problem of the experimentally observed zero magnetostriction at 6.5 wt% Si. On the other hand, for the Si concentration slightly larger than 25 at%, FeSi alloys prefer two-phase coexistence of the D0 3 Fe 3 Si phase and the B2 FeSi phase. All these findings are in good accordance with the available experimental evidence.

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