The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within genera...
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The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state （DOS） and the partial density of state （PDOS） calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.
1引言如何求解由有限元或差分法所导出的大型线性方程组是现代科学与工程计算中的重要问题.考虑n阶对称正定线性方程组Ax=6.（1）当未知数超过数百万后,一般直接法因工作量浩大而失效了,而各种迭代法受到特别的关注.除经典的Jacobi迭代,Gauss-Siedel迭代,超松弛迭代法（SOR）外,还有1952年Hestenes M R和Stiefel E;提出共轭梯度法（Conjugate Gradients,CG）.利用CG算法求
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