First-principles investigations of Fe-based A<sub>3</sub>BX ceramics with high stiffness and damage tolerance

Tang, Tianyu; Tang, Yanlin

doi:10.1039/d4cp01244e

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01244e

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First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance

Tianyu Tang,

Yanlin Tang

Abstract: To find high-stiffness and damage tolerant materials, Fe-based A3BX carbides and nitrides anti-perosvkites were studied by first principles calculations. Firstly, they are found to be stable in cubic structures through...

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First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

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2025

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First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

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The DFT prediction of comprehensive properties of antiperovskites Mg6CX4 (X = S, Se, Te) and effects of defects and surface adsorption

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First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance

Abstract: To find high-stiffness and damage tolerant materials, Fe-based A3BX carbides and nitrides anti-perosvkites were studied by first principles calculations. Firstly, they are found to be stable in cubic structures through...

Cited by 2 publications

References 113 publications

First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

The DFT prediction of comprehensive properties of antiperovskites Mg6CX4 (X = S, Se, Te) and effects of defects and surface adsorption

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First-principles investigations of Fe-based A3BX ceramics with high stiffness and damage tolerance

Abstract: To find high-stiffness and damage tolerant materials, Fe-based A3BX carbides and nitrides anti-perosvkites were studied by first principles calculations. Firstly, they are found to be stable in cubic structures through...

Cited by 2 publications

References 113 publications

First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

The DFT prediction of comprehensive properties of antiperovskites Mg6CX4 (X = S, Se, Te) and effects of defects and surface adsorption

Contact Info

Product

Resources

About

First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance