Citation: HUANG Hao-Jie, XU Jiang. First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D8₈-Ti₅Si₃[J]. Acta Physico-Chimica Sinica, ;2015, 31(2): 253-260. doi: 10.3866/PKU.WHXB201412242 shu

First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D8₈-Ti₅Si₃

HUANG Hao-Jie ,
XU Jiang

1.
School of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, P. R. China

Received Date: 30 October 2014
Available Online: 24 December 2014
Fund Project: 国家自然科学基金(51374130) (51374130)航空科学基金(2013ZE52058)资助项目 (2013ZE52058)

The influence of the substitution of Al for Si on the structural stability and mechanical properties of D8₈-Ti₅Si₃ was determined using first-principles pseudopotential plane-wave methods based on density functional theory. Several parameters including formation enthalpies ((ΔH_f), cohesive energies (ΔE_coh), bulk modulus (B), shear modulus (G),Poisson's ratio (ν), Cauchy's pressure (C₁₂-C₆₆,C₁₃-C₄₄), metallicity (f_m), and Peierls stress (τ_P-N) were calculated. To develop a better understanding of the effects of substitutional Al alloying on the toughness/brittleness of D8₈-Ti₅Si₃ from an electronic structure point of view the density of states, charge density differences and Mulliken population were determined. The results show that the intrinsic brittleness of D8₈-Ti₅Si₃ comes from strong covalent bonding between Ti^6g and Si^6g.When one or two Ti atoms occupy Si sites in the D8₈- Ti₅Si₃ crystal the intensity of covalent bonding between Ti^6g and Si^6g is reduced and the metallicity increases. This is accompanied by the presence of low intensity Al^6g―Si^6g, Ti^6g―Al^6g, and Ti4d―Al^6g bonds. However, when three Ti atoms occupy Si sites in the D8₈-Ti₅Si₃ crystal the Al^6g―Si^6g bonds disappear and the intensity of covalent bonding between Ti^6g and Si^6g increases leading to an increase in brittleness.
- First-principles,
- Titanium-silicon compound,
- Chemical bond,
- Ductile/brittle behavior,
- Electronic structure
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First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D88-Ti5Si3

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通讯作者: 陈斌, bchen63@163.com

First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D8₈-Ti₅Si₃