Charting the complete elastic properties of inorganic crystalline compounds

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…

• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, Contract No. DE-AC02-05CH11231, 05CH11231, No. DE-AC02-05CH11231, AC02-05CH11231, DE-AC02, DE-AC02-05CH11231, DE-AC02-
• NE
  National Energy Research Scientific Computing Center

  Awards: 05CH11231, AC02-05CH11231, Contract No. DE-AC02-05CH11231
• BE
  Basic Energy Sciences

  Awards: DE-AC02, AC02-05CH11231, Contract No. DE-AC02-05CH11231, DE-AC02-05CH11231, No. DE-AC02-05CH11231, -AC02-05CH11231
• LB
  Lawrence Berkeley National Laboratory

  Awards: DE-AC02-05CH11231, No. DE-AC02-05CH11231, Contract No. DE-AC02-05CH11231, 05CH11231, AC02-05CH11231