| 摘要 | We present an efficient method to obtain single-crystal elastic constants. Using the method, the computation effort for the complete set of elastic constants (21 components for a triclinic crystal) of a crystal under a given strain state is similar to that for the bulk modulus, where the latter is normally calculated first together with the equilibrium volume by fitting the volume-dependent energy to an equation of state. The idea in the efficiency improvement is to apply linear-independent coupling strains to a crystal, and to extract the complete set of elastic constants simultaneously. For the new method. a single set of strains are universally applicable to all crystals, and less number of strains are needed for crystals of higher symmetry. Calculated single-crystal elastic constants of cubic diamond, hexagonal osmium, orthorhombic TiSi(2) and monoclinic Mg(5)Si(6) are given as examples. (C) 2009 Elsevier B.V. All rights reserved. |
| 部门归属 | [yu, r.; zhu, j.] tsinghua univ, beijing natl ctr electron microscopy, dept mat sci & engn, beijing 100084, peoples r china. [yu, r.; zhu, j.] tsinghua univ, adv mat lab, dept mat sci & engn, beijing 100084, peoples r china. [yu, r.; zhu, j.] tsinghua univ, state key lab new ceram & fine proc, dept mat sci & engn, beijing 100084, peoples r china. [ye, h. q.] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china.;yu, r (reprint author), tsinghua univ, beijing natl ctr electron microscopy, dept mat sci & engn, beijing 100084, peoples r china;ryu@tsinghua.edu.cn
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