On the mechanical properties of protomene: A theoretical investigation

被引：11

作者：

Oliveira, Eliezer F. ^{[1
,2
]}

Autreto, Pedro A. S. ^{[1
,3
]}

Woellner, Cristiano F. ^{[1
,2
,4
]}

Galvao, Douglas S. ^{[1
,2
]}

机构：

[1] Univ Estadual Campinas, UNICAMP, Gleb Wataghin Inst Phys, Grp Organ Solids & New Mat GSONM, Campinas, SP, Brazil

[2] Univ Estadual Campinas, UNICAMP, CCES, Campinas, SP, Brazil

[3] Fed Univ ABC UFABC, Ctr Nat Human Sci, Santo Andre, SP, Brazil

[4] Fed Univ Parana UFPR, Phys Dept, Curitiba, Parana, Brazil

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2019年 / 161卷

基金：

巴西圣保罗研究基金会;

关键词：

Protomene; Carbon allotrope; Mechanical and thermal properties; Molecular dynamics simulation; DFT; LINEAR CARBON CHAINS; MOLECULAR-DYNAMICS; STRENGTH; FRACTURE; GRAPHENE; DIAMOND; REAXFF;

D O I：

10.1016/j.commatsci.2019.01.050

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report a detailed study through fully atomistic molecular dynamics simulations and DFT calculations on the mechanical properties of protomene. Protomene is a new carbon allotrope composed of a mixture of sp(2) and sp(3) hybridized states. Our results indicate that protomene presents an anisotropic behavior about tensile deformations. At room temperature, protomene presents an ultimate strength of similar to 100 GPa and Young's modulus of similar to 600 GPa, lower than the same for other carbon allotropes. Despite that, protomente presents the highest ultimate strain along the z-direction (similar to 24.7%). Our results also show that stretching the protomene along the z-direction or heating it can induce a semiconductor-metallic phase transition, due to a high amount of sp(3) bonds that are converted to sp(2) ones.

引用

页码：190 / 198

页数：9

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