This paper carries out the First principles calculation of the crystal structures (zinc blende (B3) and rocksalt (B1)) and phase transition of boron arsenic (BAs) based on the density-functional theory.Using the relation between enthalpy and pressure,it finds that the transition phase from the B3 structural to the B1 structural occurs at the pressure of 113.42GPa.Then the elastic constants C 11,C 12,C 44,bulk modulus,shear modulus,Young modulus,anisotropy factor,Kleinman parameter and Poisson ratio are discussed in detail for two polymorphs of BAs.The results of the structural parameters and elastic properties in B3 structure are in good agreement with the available theoretical and experimental values.
We investigate the elastic and thermodynamic properties of nanolaminate V2 AlC by using the ab initio pseudopotential total energy method. The axial compressibility shows that the c axis is always stiffer than a axis. The elastic constants revealed the structural instability at about 500 and 732 GPa. Furthermore, elastic constants C44 reached its maximum at about 550 GPa, differing with the other four C11 , C12 , C13 and C33 constants. The Poisson's ratio investigations demonstrated that a higher ionic or weaker covalent contribution in intra-atomic bonding and the degree of ionicity increases with pressure. The G/B and B/C44 investigations revealed that V2 AlC is brittle and the brittleness decreases with pressure. Also, we found that V2 AlC is elastic anisotropic materials and the degree of anisotropy rapidly rises with pressure. Study on Debye temperature and Grüneisen parameter observed weak temperature and strong pressure responses, whereas the sensitive dependence in the thermal expansion coefficient and Helmholtz free energy are clearly seen.
YANG ZeJinLIU QiangLI JinWANG ZhaoGUO AiMinLINGHU RongFengCHENG XinLuYANG XiangDong
By using the B3P86/aug-cc-pvtz method,the accurate equilibrium geometry of the AlSO(CS,X2A″) molecule has been calculated and compared with available theoretical values.The obtained results show that the AlSO molecule has a most stable structure with bond lengths of R OAl = 0.1864 nm,R OS = 0.1623 nm,R AlS = 0.2450 nm,together with a dissociation energy of 13.88 eV.The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics.The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time,which show the internal information of the AlSO molecule,including the equilibrium structure and stable point.The analysis demonstrates that the obtained potential energy function of AlSO is reasonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.
We investigate the elastic and the thermodynamic properties of nanolaminate V2GeC by using the ab initio pseudopotential total energy method.The axial compressibility shows that the c axis is always stiffer than the a axis.The elastic constant calculations demonstrate that the structural stability is within 0-800 GPa.The calculations of Young's and shear moduli reveal the softening behaviour at about 300 GPa.The Possion ratio makes a higher ionic or a weaker covalent contribution to intra-atomic bonding and the degree of ionicity increases with pressure.The relationship between brittleness and ductility shows that V2GeC is brittle in ambient conditions and the brittleness decreases and ductility increases with pressure.Moveover,we find that V2GeC is largely isotropic in compression and in shear,and the degree of isotropy decreases with pressure.The Grüneisen parameter,the Debye temperature and the thermal expansion coefficient are also successfully obtained for the first time.
