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论文成果
Unexpected Stable Phases of Tungsten Borides
- 发布时间：2021-01-23
- 点击次数：
- 影响因子：3.43
- DOI码：10.1039/c8cp04222e
- 所属单位：材物学院
- 发表刊物：Physical Chemistry Chemical Physics
- 项目来源：国家自然科学基金、省自然科学基金
- 摘要：Tungsten borides are a unique class of compounds with excellent mechanical properties comparable to those of traditional superhard materials. However, the in-depth understanding of these compounds is hindered by the uncertainty of their phase relations and complex crystal structures. Here, we explored the W-B system systematically by ab initio variable-composition evolutionary simulations at pressures from 0 to 40 GPa. Our calculations successfully found all known stable compounds and discovered two novel stable phases, P (4) over bar2(1)m-WB and P2(1)/m-W2B3, and three nearly stable phases, R3m-W2B5, Ama2-W6B5, and Pmmn-WB5, at ambient pressure and zero Kelvin. Interestingly, P (4) over bar 21m-WB is much harder than the known alpha and beta phases, while Pmmn-WB5 exhibits the highest hardness. Furthermore, it is revealed that the much debated WB4 becomes stable as the P6(3)/mmc (2 f. u. per unit cell) phase at pressures above similar to GPa, not at ambient pressure as reported previously. Our findings provide important insights for understanding the rich and complex crystal structures of tungsten borides, and indicate WB2, WB4, and WB5 as compounds with the most interesting mechanical properties.
- 备注：首次理论预测W-B体系硬度最大的结构Pmmn-WB5，后被实验证实！
- 第一作者：赵昌明
- 论文类型：期刊论文
- 通讯作者：段益峰
- 学科门类：理学
- 一级学科：物理学
- 卷号：20
- 期号：38
- 页面范围：24665-24670
- 是否译文：否
- 发表时间：2018-10-14
- 收录刊物：SCI
- 发布期刊链接：http://apps.webofknowledge.com/UA_GeneralSearch_input.do?product=UA&search_mode=GeneralSearch&SID=8B4z1GpfZ7vQk1iHj97&preferencesSaved=