信頼性の高い状態方程式の構築のための理論計算と高圧実験からのアプローチ
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概要
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Recently, atomic-scale materials modeling based on first-principles quantum mechanics plays an important role in the Earth science. However, it is known that this kind of modeling has a significant uncertainty for prediction of physical properties of materials at extreme conditions. In contrast, conventional high-pressure experiments have an unsolvable disadvantage for "pressure scale". We outline the uncertainty in the first-principles calculations and show how such disadvantage can be improved using high-pressure experimental data. After a summary of accuracy for new method combining the first-principles calculations and static compression experiments, we then discuss a matter of argument that the investigation of equations of sate for materials used as pressure calibrant in high-pressure experiments.
- 日本高圧力学会の論文
- 2010-08-20