体心立方铁在选择EAM势下的振动和热弹性性质
Vibrational and thermoelastic properties of bcc iron from selected EAM potentials
摘要：
使用文献中成熟的半经验嵌入原子方法势，对体心立方铁的振动、热力学和热弹性性质进行了全面、批判性的研究。经典的分子动力学模拟被用来解决温度的影响，其中动态矩阵被构造为原子位移的二阶矩的时间平均。然后，从声速沿倒易空间中的高对称方向获得$C_{11}, C_{44}, C'$弹性常数。结果进行了比较，超声测量和突出的限制，在这里考虑的潜力，在描述热弹性性能。
英文摘要：
A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular dynamics simulations are used to address temperature effects, where dynamical matrices are constructed as a time average of the second moment of the atomic displacements. The $C_{11}, C_{44}, C'$ elastic constants are then obtained from the sound velocities along high symmetry directions in reciprocal space. Results are compared to ultrasonic measurements and highlight the limitations of the potentials considered here in describing thermoelastic properties.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
