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A Model and simulation of lattice vibrations in a superabundant vacancy phase of palladium-deuterium
Modelling and Simulation in Materials Science and Engineering ( IF 1.9 ) Pub Date : 2020-07-15 , DOI: 10.1088/1361-651x/ab9994
M R Staker

A one dimensional Bravais lattice model is applied to a superabundant vacancy (SAV) delta δ phase (Pd3VacD4 - octahedral), in the palladium – isotopic hydrogen system. SolidWorks is used to simulate the motion of atoms and ions in the lattice. These two approaches give identical results for the vibrations of the deuterons indicating that large vibrations of deuterons are possible when the microstructure is a mixture of beta deuteride and small volume percent delta SAV phase. These conditions result from the unique geometry and crystallography of δ phase. According to both the model and simulation, as the size of δ phase increases, opportunity for high amplitude vibrations of deuterons increases. Increasing temperature should have a similar effect.

中文翻译:

钯-氘过剩空位相的晶格振动模型与模拟

将一维布拉维晶格模型应用于钯 - 同位素氢系统中的过剩空位 (SAV) δ δ 相(Pd3VacD4 - 八面体)。SolidWorks 用于模拟晶格中原子和离子的运动。这两种方法对氘核的​​振动给出了相同的结果,表明当微观结构是 β 氘化物和小体积百分比 delta SAV 相的混合物时,氘核的大振动是可能的。这些条件源于 δ 相的独特几何形状和晶体学。根据模型和模拟,随着δ相尺寸的增加,氘核高振幅振动的机会增加。升高温度应该有类似的效果。
更新日期:2020-07-15
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