Department of Materials Science and Engineering, University of California , Berkeley, California 94720, USA.
Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, USA.
Sci Data. 2015 Mar 17;2:150009. doi: 10.1038/sdata.2015.9. eCollection 2015.
The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.
无机化合物的弹性常数张量提供了对材料在弹性极限内对外力响应的完整描述。因此，它为材料的键合性质提供了基本的认识，并且已知与许多机械性能相关。尽管弹性常数张量非常重要，但迄今为止，它仅在一小部分已知的无机化合物中进行了测量，这限制了材料科学家开发具有目标机械响应的新材料的能力。为了解决这一不足，我们在此提出了迄今为止最大的无机化合物计算弹性性能数据库。该数据库目前包含 1181 种无机化合物的完整弹性信息，并且这个数字还在稳步增长。描述了用于开发该数据库的方法，以及用于确定数据准确性的测试结果。此外，我们还记录了数据库格式，并描述了在与材料发现和设计相关的工作中访问和分析数据库的不同方式。
