Unveiling Superior Fracture Toughness in MnCoSb Half-Heusler Alloy: A First-Principles Guide for Designing Damage-Tolerant Functional Materials.

Ai Qin, Shao-Bo Chen, Lin-Zi Tu, Jia-Hao Wang, Wan-Jun Yan, Tinghong Gao, Kuang-Min Gao, Jing Zhao

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Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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8 authors.

Ai QinCollege of Electronic and Information Engineering, Anshun Uniνersity, Anshun 561000, China.ORCID 0009-0007-2535-9246

Shao-Bo ChenCollege of Electronic and Information Engineering, Anshun Uniνersity, Anshun 561000, China.

Lin-Zi TuCollege of Electronic and Information Engineering, Anshun Uniνersity, Anshun 561000, China.

Jia-Hao WangCollege of Electronic and Information Engineering, Anshun Uniνersity, Anshun 561000, China.

Wan-Jun YanSchool of Physics and Electronic Science, Zunyi Normal University, Zunyi 563000, China.

Tinghong GaoInstitute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China.ORCID 0000-0002-6124-3546

Kuang-Min GaoCollege of Electronic and Information Engineering, Anshun Uniνersity, Anshun 561000, China.

Jing ZhaoCollege of Electronic and Information Engineering, Anshun Uniνersity, Anshun 561000, China.

Funding

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6 · The paper itself

Abstract

In this study, the stability, electronic, structural, and fracture toughness, and mechanical properties of the Half-Heusler(HH) alloys MnCoSb, MnCoAs, MnCoP, and MnNiSb were comprehensively investigated using first-principles calculations based on density functional theory (DFT). The calculated results reveal that all four alloys exhibit half-metallic characteristics, characterized by the presence of a substantial band gap in the spin-down channel. The phonon spectra and negative formation energies confirm that these alloys possess both dynamic and thermodynamic stability. The Born criteria further validate the structural stability in terms of mechanical properties. Three-dimensional representations of the Young's modulus, bulk modulus, and shear modulus for the four alloys indicate that MnCoP exhibits the most pronounced anisotropy. The overall fracture toughness of the alloys ranges from 1.58 MPa·m

Indexed as

first-principles calculationsfracture toughnessHalf-Heusler alloysmechanical properties

Identifiers

PMID42357392

DOI10.3390/molecules31121994

PMCPMC13304688

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