Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation
文献类型：期刊论文
| 作者 | J. M. Wang ; J. Y. Wang ; F. Z. Li ; Y. C. Zhou |
| 刊名 | Journal of Materials Research
 |
| 出版日期 | 2009 |
| 卷号 | 24期号:12页码:3523-3532 |
| 关键词 | electronic-structure ternary carbides ceramics optimization zr2al3c4 systems solids ti2alc |
| ISSN号 | 0884-2914 |
| 中文摘要 | Bonding character, elastic mechanical parameters, ideal strengths, and atomistic shear deformation mechanisms of M(3)AlN (M = Zr and Hf) were studied by first-principles method. M(3)AlN exhibits layered chemical bonding character due to the alternately stacking of relatively soft AI-M and strong N-M covalent bonds. The second-order elastic constants and mechanical parameters of M(3)AlN were reported for the first time. The stress-strain relationships for different deformation modes were studied and the ideal shear and tensile strength were obtained. M(3)AlN ceramics are predicted to be "quasi-ductile" layered nitrides based on the low shear-modulus-to-bulk-modulus ratios, positive Cauchy pressure (c(12)-c(44)), and lower ideal shear strength compared to ideal tensile strength. Investigation of the atomistic shear deformation mechanism of M(3)AlN shows that stretching of soft Al-Hf bonds and relatively weak bridge N-Hf1 bonds dominate the shear deformation; while the rigid N-Hf2 bonds resist against the applied shear strain. Chemical bonding characteristics and shear deformation mechanism of M(3)AlN are similar with those of other "quasi-ductile" ceramics, such as MAX phases, LaPO(4) monazite, and gamma-Y(2)Si(2)O(7). The results further suggest that M(3)AlN nitrides should be quasi-ductile and damage tolerant. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32357]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | J. M. Wang,J. Y. Wang,F. Z. Li,et al. Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation[J]. Journal of Materials Research,2009,24(12):3523-3532. |
| APA | J. M. Wang,J. Y. Wang,F. Z. Li,&Y. C. Zhou.(2009).Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation.Journal of Materials Research,24(12),3523-3532. |
| MLA | J. M. Wang,et al."Relationship between layered crystal structure and mechanical properties of M(3)AlN (M = Zr and Hf): A first-principles investigation".Journal of Materials Research 24.12(2009):3523-3532. |
入库方式： OAI收割
来源：金属研究所
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