Continuous strengthening in nanotwinned diamond

B Wen and B Xu and YB Wang and GY Gao and XF Zhou and ZS Zhao and YJ Tian, NPJ COMPUTATIONAL MATERIALS, 5, 117 (2019).

DOI: 10.1038/s41524-019-0256-2

Strengths of nanograined (ng) and nanotwinned (nt) metals increase with decreasing grain size and twin thickness, respectively, until reaching a critical value, below which strength decreases. This behavior is known as the reverse Hall-Petch effect (RHPE), which has also been observed in nanograined cubic boron nitride (cBN) and diamond. Surprisingly, however, hardness of nt-cBN and nt-diamond increases continuously with decreasing twin thickness down to several nanometers, suggesting the absence of RHPE in these covalent materials. The mechanism responsible for such a behavior remains controversial. Here we investigate the strengthening mechanisms in ng- and nt-diamond using molecular dynamics and first-principles calculations. For ng-diamond, the competition between shuffle-set dislocation (SSD) and grain boundary atom motions gives rise to RHPE. For nt-diamond, SSDs remain dominant but their slips along twin boundaries energetically show no advantage over those along other slip planes. Twin domains are locked and mechanically stable, resisting SSD propagation and inhibiting RHPE. These findings provide new insights into the hardening mechanism of nanotwinned covalent materials.

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