Among lightweight materials, magnesium-containing systems are of interest for hydrogen storage. Here, we use an efficient prediction scheme at ab initio level in order to identify new magnesium-based alloys that are stable under elevated pressure. The calculations show that pressure can radically change the minimum energy compositions and various new Mg-rich compounds were found under these conditions. For these Mg-rich compounds, a careful investigation and a search for potential hydrides was carried out and our study on the electronic properties reveals interesting information on the behavior of hydrogen atoms. Our theoretical investigations are in good agreement with very recent experimental results and demonstrate a possibility to identify destabilized metal hydrides. Consequently, the present result encourages the use of similar prediction schemes in order to identify and design destabilized systems for hydrogen storage applications.

在轻质材料中，含镁体系对于储氢非常重要。在这里，我们使用从头开始的高效预测方案为了确定在高压下稳定的新型镁基合金。计算表明，压力可以从根本上改变最小能量组成，并且在这些条件下发现了各种新的富含Mg的化合物。对于这些富含镁的化合物，进行了仔细的研究并寻找了潜在的氢化物，并且我们对电子性质的研究揭示了有关氢原子行为的有趣信息。我们的理论研究与最近的实验结果非常吻合，并证明了鉴定不稳定的金属氢化物的可能性。因此，本结果鼓励使用相似的预测方案，以识别和设计用于储氢应用的不稳定系统。