First-principles calculations of elastic and thermo-physical properties of Al, Mg and rare earth lanthanide elements |
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Authors: | Yifang Ouyang Xiaoma Tao Hongmei Chen Yuanping Feng |
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Institution: | a Department of Physics, Guangxi University, Nanning 530004, PR China b State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, PR China c Department of Physics, National University of Singapore, 119260 Singapore, Singapore |
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Abstract: | The elastic constants of the Al, Mg and rare earth (RE) lanthanide elements have been calculated at T=0 K by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The bulk moduli, shear moduli, Young's moduli and Poisson's ratio of poly-crystalline solid are estimated from the calculated elastic constants of single crystal. Based on the quasi-harmonic Debye model, the Debye temperature, heat capacity, Grüneisen parameter and linear thermal expansion coefficient are also estimated. The present calculated results are in reasonable agreement with the available experimental data and other theoretical results. The present calculation of elastic constants for Ce also indicates that the PAW potential (named “Ce_3”), for which one f electron is kept frozen in the core and hence fix the valency of Ce to three (Ce_3) does not yield good results for the elastic constants. |
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Keywords: | Elastic constants Debye temperature Thermal expansion coefficient Heat capacity First-principles |
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