fe2tial热膨胀和弹性性质的第一性原理分析 word格式.docxVIP

isothermal elastic constants, it is effective to solve the difficulty that we can not solve deformational free energy of vibration at present. In our calculation, we calculated 21 points of strain energy density with the strain from -0.02 to 0.02 and the interval is0.002 to obtain a more accurate changing curve between the strain energy density and strain. We calculated the isothermal elastic constants under temperature of 0K, 50K, 100K, 300K, 600 K, 900K and 1200K to get more accurate isothermal elastic constants curves along with the change of temperature. We took the calculated zero temperature elastic constants compare with the previous theoretical results, and found that our calculation have a big difference with the previous work. According to the relationship between isothermal elastic constants and isentropic elastic constants under cubic crystal system, we calculated the isentropic elastic constants of Fe2TiAl, and on this basis, we calculated the Caushy pressure of Fe2TiAl, and obtained a theoretical conclusion that the plasticity of Fe2TiAl is relatively good, and its plasticity becomes worse with temperature rise.Keywords:Fe2TiAl,Debyemodel,quasi-harmonicapproximation,thermal expansion, elasticity.目录中文摘要 ..................................................................................................................................... I英文摘要 .................................................................................................................................... II1绪论 ..................................................................................................................................11.1 引言 ..................................................................................................................................11.2 本文计算所采用的软件包 ..............................................................................................22理论基础 ...................................................................................................