利用激光加温金刚石对顶砧装置(DAC)并结合基于平面波赝势方法的密度泛函理论研究了高温高压下硬水铝石的压缩特性和晶格参数.研究表明:温度为1 900 K时,在较低压力区域(13.5~18 GPa),a轴方向要比b和c轴方向更容易压缩,而在较高压力区域(18~27.87 GPa)3个轴的压缩性质趋于一致;硬水铝石在300 K,1 900 K及淬火后300 K条件下,等温体模量KT值分别为137.6 GPa,124.8 GPa和141.3 GPa;常压下且温度为300 K时,利用平面波赝势方法计算出的等温体模量KT值为139.3 GPa.
The compressibility and unit-cell parameters of diaspore α-AlO(OH) was investigated by laser hearted diamond anvil cell and the density function theory calculations based on the plane-wave pseudo potential approach at high pressures and high temperature.Experimental results revealed that the a axial direction is more compressible than the b and c axial directions in the low-pressure range(13.5~18GPa) and at 1900K,whereas all the three directions show similar behaviors in the high-pressure range(18~27.8GPa).The values of isothermal bulk modulus of diaspore are 137.6GPa,124.8GPa,and 141.3GPa respectively,at 300K,1900K and 300K after quenching.The calculated isothermal bulk modulus of diaspore by the plane-wave pseudo potential approach is equal to 129.3GPa at 300K and ambient pressure.