学位：博士
职称：教授
所在单位：材料科学与工程学院
长期从事金属材料蠕变、组织演化、损伤及寿命预测工作。主持和参加国家自然科学基金重点和面上项目6项，“863”计划课题2项，省部级及企业项目20余项。获国家发明专利5项，发表学术论文200余篇。出版专著“耐热钢持久性能的统计分析及可靠性预测”1部（科学出版社），译著“高温合金”1部，编著1部。获辽宁省教学名师，宝钢教育奖优秀教师奖。辽宁省教学成果一等奖1项，国家本科一流课程、国家精品在线开放课程负责人。Emerald出版社颁发的学术奖“Literati Club Awards for Excellence”，金属学报2009-2015年度优秀论文奖。省部级科技奖励一等奖、二等奖5项。
First-principles study of phase stability and elastic properties in metastable Ti-Mo alloys with cluster structure
点击次数：
论文类型：期刊论文
发表时间：2019-01-02
发表刊物：MOLECULAR SIMULATION
收录刊物：SCIE、Scopus
卷号：45
期号：1
页面范围：26-34
ISSN号：0892-7022
关键字：Metastable Ti-Mo alloys; cluster structure; first-principles; phase stability; elastic properties
摘要：This paper provided a novel approach for evaluating phase stability and elastic properties in metastable Ti-Mo alloys with low Mo content by first-principles combined with cluster structure. In 54-atom body-centered-cubic supercell by substituting Ti atoms with 2-7 Mo atoms (7.1-23.0 wt% Mo), individual cluster structure of beta-phase was constructed by '-Mo-Ti-Mo-' cluster unit having the lowest cohesive energy. The distorted supercell was more stable than undistorted one at a low Mo content. With increasing Mo content, the density of state at Fermi level decreased, and bonding electron number increased, indicating beta-phase stability was gradually promoted. Tetragonal shear elastic constant (C ' = (C-11 - C-12)/2), shear modulus (G(111)) and anisotropy factor (A = C-44/C ') exhibited a fluctuation with Mo addition, while the change trend of A was opposite to C ' and G(111). Calculated Young's modulus exhibited similar changing trend to the C ', implying that the softening of C ' resulted in low Young's modulus of beta-phase. Measured Young's modulus exhibited significant difference from calculated one, which was mainly caused by formation of alpha ''-martensite and omega-phase. The values of C ', G(111) and A were considered to associate with not only elastic properties of beta-phase itself but also transition from beta-phase to alpha ''-martensite and/or omega-phase.
发表时间：2019-01-02
