Mechanical strength and electronic instabilities in ultra-incompressible platinum dinitrides

被引：23

作者：

Zhang, R. F. ^{[1
,2
,3
]}

Legut, D. ^{[4
]}

Fu, Z. H. ^{[1
,2
]}

Veprek, S. ^{[5
]}

Zhang, Q. F. ^{[1
,2
]}

Mao, H. K. ^{[6
,7
]}

机构：

[1] Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China

[2] Beihang Univ, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China

[3] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

[4] VSB Tech Univ Ostrava, Ctr IT4Innovat, CZ-70833 Ostrava, Czech Republic

[5] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany

[6] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA

[7] Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 10期

基金：

中国国家自然科学基金;

关键词：

TUNGSTEN TETRABORIDE; OSMIUM DIBORIDE; HARD; NITRIDES;

D O I：

10.1103/PhysRevB.92.104107

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The mechanical properties and electronic structure of recently synthesized PtN2, proposed as a potential candidate for superhard materials, have been investigated by means of density functional theory. Although it shows a clear band gap indicating a covalent bonding nature, the calculated shear moduli and ideal strengths of both proposed PtN2 polymorphs are much lower than those of ReB2, suggesting that it should be weaker than ReB2, whose load-invariant hardness is less than 30 GPa. The anisotropic strength of the pyrite PtN2 polymorph is significantly higher than that of the fluorite polymorph due to a larger covalent contribution. The shear instability for both polymorphs occurs in a cleavagelike mode between the weakly bonded crystal planes. This behavior is different from transition-metal (TM) diborides where the TM-TM or TM-B bonds are the carriers of the shear instability.

引用

页数：6

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