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ULTRA-SONIC MEASUREMENT AND COMPUTATION OF ELASTIC CONSTANTS

机译:超声测量和弹性常数的计算

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We have developed a laboratory exercise using an ultrasonic test system to measure elastic constants in copper single crystals, as well as moduli in polycrystalline samples. This laboratory is coordinated with the Introduction to Physics of Materials class taught to junior-level Materials Science and Engineering majors. Students in the class have usually taken a course in Mechanical Behavior of Solids, and are familiar with macroscopic (and destructive) testing of elastic moduli. This exercise provides an excellent basis for a discussion of the propagation of phonons in solids, the relationship between microscopic and macroscopic properties, destructive vs. non-destructive test methods, and an application of matrix algebra. We have recently added a computational component to the lab: use of density functional theory (using the program Plane Wave Self-Consistent Field, PWSCF) to calculate the elastic constants and compare to the measured values. The free software is part of the Quantum-ESPRESSO package. The use of DFT also allows the demonstration of the nature of the approximations that must be made to solve the many-body Schrodinger equation for electrons in a condensed phase. This follows discussions in the first half of the course about the hydrogen atom and how extending such calculations require approximations due to the many-body problem.
机译:我们已经使用超声波测试系统开发了实验室练习,以测量铜单晶中的弹性常数,以及多晶样品中的模态。该实验室与初级材料科学和工程专业的材料级别的物理学进行协调。课堂上的学生通常患上了固体的力学行为,并且熟悉弹性模量的宏观(和破坏性)测试。该练习为讨论了固体中声子的传播,显微镜和宏观性质之间的关系,破坏性与非破坏性试验方法的关系,以及矩阵代数的应用提供了优异的基础。我们最近向实验室添加了计算组件:使用密度泛函理论(使用程序平面波自我一致性字段,PWSCF)来计算弹性常数并与测量值进行比较。自由软件是Quantum-espresso包的一部分。 DFT的使用还允许演示必须制造的近似的性质,以解决冷凝相中电子的许多身体Schrodinger方程。这在关于氢原子的前半阶段的讨论以及由于许多身体问题而延伸这种计算的延伸需要近似。

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