We use atomistic simulations to investigate the interaction of vacancies and interstitials with interfaces between a crystalline metal and an amorphous, covalently-bonded solid. We select the gold (Au)/silicon (Si) binary system as a model material and construct interface models along two different facets of crystalline Au and with amorphous Si (a-Si) created at three different quench rates. We compute formation energies of vacancies, self-interstitials, and interstitial impurities as a function of position relative to the interface and find that they have markedly lower values near the interface than in the interior of the adjoining phases. We conclude that crystal/amorphous, metal/covalent interfaces may be as effective at removing radiation-induced point defects as interfaces in polycrystalline metals composites. Moreover, irrespective of interface character, the average formation energies of all point defects at all the Au/a-Si interfaces we investigated are comparable. Thus, unlike in polycrystalline metals, where an interface's crystallographic character has a marked effect on its interactions with point defects, all interface types in crystal/amorphous, metal/covalent composites may be equally effective at absorbing all radiation-induced defects.

我们使用原子模拟来研究空位和间隙与晶态金属与无定形，共价键合的固体之间的界面的相互作用。我们选择金（Au）/硅（Si）二元体系作为模型材料，并沿着两个不同的晶体Au面和以三个不同的淬灭速率创建的非晶硅（a-Si）构造界面模型。我们根据相对于界面的位置来计算空位，自填隙和填隙杂质的形成能，并发现它们在界面附近的值明显低于相邻相内部的值。我们得出的结论是，晶体/非晶态，金属/共价界面可能与多晶金属复合材料中的界面一样有效地消除了辐射引起的点缺陷。此外，不管界面特征如何，我们研究的所有Au / a-Si界面上所有点缺陷的平均形成能都是可比的。因此，与多晶金属不同，在多晶金属中，界面的晶体学特征对其与点缺陷的相互作用具有显着影响，而晶体/非晶态，金属/共价复合物中的所有界面类型在吸收所有辐射引起的缺陷方面都同样有效。