| 摘要 | The interaction energies between substitutional rare earth (RE) atoms, between RE and interstitial C, N, O, H atoms, as well as between RE and vacancies in alpha-Ti are calculated via first-principles density-functional theory with projector augmented-wave (PAW) pseudopotentials. The results show that the RE-vacancy and RE-RE interactions are attractive due to the weaker RE-Ti bond than the host Ti-Ti bond. All of the RE atoms investigated in this paper are repulsive to C and N, but attractive to H. RE-O interactions are repulsive for the light RE atoms, though the interactions are very weak for the heavy RE atoms. The mechanism underlying the interactions and their possible influence on the properties of Ti alloys are discussed. (C) 2009 Elsevier B.V. All rights reserved. |
| 部门归属 | [lu, song; hu, qing-miao; yang, rui] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [hu, qing-miao; johansson, borje; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [johansson, borje; vitos, levente] uppsala univ, condensed matter theory grp, dept phys, se-75121 uppsala, sweden. [johansson, borje] dalian univ technol, sch phys & optoelect technol, dalian 116024, peoples r china. [johansson, borje] dalian univ technol, coll adv sci & technol, dalian 116024, peoples r china. [vitos, levente] res inst solid state phys & opt, h-1525 budapest, hungary.;hu, qm (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china;qmhu@imr.ac.cn
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