Mechanistic Quantification of Thermodynamic Stability and Mechanical Strength for Two-Dimensional Transition-Metal Carbides
文献类型：期刊论文
| 作者 | Fu, Zhongheng; Zhang, Hang; Si, Chen; Legut, Dominik; Germann, Timothy C.; Zhang, Qianfan; Du, Shiyu; Francisco, Joseph S.; Zhang, Ruifeng |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2018 |
| 卷号 | 122期号:8页码:4710-4722 |
| 关键词 | High Volumetric Capacitance Li-ion Batteries Titanium Carbide 1st Principles Mxene Lattice Intercalation Family Semiconductors Graphene |
| 英文摘要 | Recently, two-dimensional (2D) materials with superior mechanical properties, unique electronic structures, and specific functionalities have stimulated considerable interest in designing novel flexible devices and multifunctional nanocomposites. However, high-throughput experiments and calculations, which are desirable for identifying those promising candidates with excellent strengths and flexibilities, remain a great challenge due to their difficulty and complexity. In the present work, a systematic investigation has been performed on the oxygen-functionalized 2D transition-metal carbides M2CO2 (M = Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Ta, and W) to identify those with excellent thermodynamic stabilities and mechanical behaviors via high-throughput first-principle calculations. Our results suggest that the position and bonding/antibonding character of metallic d-band electrons play a vital role in stabilizing M2CO2, whose formation energy is below 0.2 eV/atom, a generally considered threshold observed for freestanding 2D materials, except for Sc2CO2, Y2CO2, and Cr2CO2. The synthetic effect from the surface stacking geometry and the delocalization character of d electrons provides a mechanistic quantification for periodic variation of elastic moduli and ideal strengths for M2CO2, whereas the strain-induced premature dynamic instabilities in different modes may intrinsically limit their achievable strengths, e.g., zone-center optical phonon instability for Hf2CO2 versus elastic instability for W2CO2. Detailed electronic structure analyses reveal that strong M-C bonds endow M2CO2 with excellent in-plane mechanical strengths but the appearance of different phonon instabilities when M changes from group IVB to group VIB may be attributed to the different filling characters of specific metal-d(xz) orbital or metal-d(z)(2) orbital. These findings resolve an apparent discrepancy for the preferred adsorption sites of the functional group and shed a novel view on the electronic origin of distinct mechanical strengths and flexibilities observed for different M2CO2. |
| 学科主题 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| 公开日期 | 2018-12-04 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/16779]  |
| 专题 | 2018专题 |
| 推荐引用方式 GB/T 7714 | Fu, Zhongheng,Zhang, Hang,Si, Chen,et al. Mechanistic Quantification of Thermodynamic Stability and Mechanical Strength for Two-Dimensional Transition-Metal Carbides[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(8):4710-4722. |
| APA | Fu, Zhongheng.,Zhang, Hang.,Si, Chen.,Legut, Dominik.,Germann, Timothy C..,...&Zhang, Ruifeng.(2018).Mechanistic Quantification of Thermodynamic Stability and Mechanical Strength for Two-Dimensional Transition-Metal Carbides.JOURNAL OF PHYSICAL CHEMISTRY C,122(8),4710-4722. |
| MLA | Fu, Zhongheng,et al."Mechanistic Quantification of Thermodynamic Stability and Mechanical Strength for Two-Dimensional Transition-Metal Carbides".JOURNAL OF PHYSICAL CHEMISTRY C 122.8(2018):4710-4722. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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