Search for precursor of pressure-induced amorphization of molecular crystal SnI4: Thermodynamic stability of low-pressure crystalline phase
Search for precursor of pressure-induced amorphization of molecular crystal SnI4: Thermodynamic stability of low-pressure crystalline phase
复制标题
寻找分子晶体SnI4压力诱导非晶化的前驱体：低压晶相的热力学稳定性
DOI：
10.1063/1.481675
复制
发表时间：
2000
影响因子：
4.4
通讯作者：
Y. Fujii
中科院分区：
文献类型：
--
作者：
K. Fuchizaki;S. Sugiyama;Y. Fujii
SnI 4的压力-温度相图进行了研究，以检查固有的不稳定性的结晶SnI 4在进行压力诱导的固态非晶化，通过进行分子动力学模拟之前，涉及实验室实验的研究。SnI 4分子被认为是刚性四面体，通过货车范德华力相互作用。为了实现等温等压系综，在进行模拟时，采用了成熟的Nose-Klein方案结合动量标度法。在固定的流体静压下，从低压结晶态到熔点，仔细地加热该系统，熔点是通过监测分子均方位移的时间依赖性来确定的，而在冷却时，液态保持过冷到室温。低压晶相与液相之间的相图中液相线的斜率为零。
The pressure–temperature phase diagram of SnI4 was investigated to examine the inherent instability of crystalline SnI4 in terms of undergoing pressure-induced solid state amorphization, by conducting molecular dynamics simulations prior to studies involving laboratory experiments. The SnI4 molecules are regarded as rigid tetrahedra interacting with one another via van der Waals forces. In order for the isothermal–isobaric ensemble to be achieved, the well-established Nose–Klein scheme combined with the momentum scaling method was adopted when carrying out the simulations. The system was carefully heated up under fixed hydrostatic pressure from the low-pressure crystalline state across the melting point, which was determined by monitoring the time-dependence of the mean square displacement of the molecules, whereas, on cooling, the liquid state remained supercooled down to room temperature. The slope of the liquidus in the phase diagram between the low-pressure crystalline phase and the liquid phase was f...
DOI：
10.1088/0022-3719/18/4/011
发表时间：
1985-02
期刊：
Journal of Physics C: Solid State Physics
影响因子：
--
作者：
S. Sugai
通讯作者：
S. Sugai