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Layered Structure Induced Anisotropic Low-Energy Recoils in Ti3SiC2
Liu, B; Petersen, B; Zhang, YW; Wang, JY; Weber, WJ; Liu, B (reprint author), Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China.; Weber, WJ (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.; Weber, WJ (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.; Wang, JY (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
2016-08-01
Source PublicationJOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN0002-7820
Volume99Issue:8Pages:2693-2698
AbstractLow-energy recoil events in Ti3SiC2 are studied using ab initio molecular dynamics simulations. We find that the threshold displacement energies are orientation dependent because of anisotropic structural and/or bonding characteristic. For Ti and Si in the Ti-Si layer with weak bonds that have mixed covalent, ionic, and metallic characteristic, the threshold displacement energies for recoils perpendicular to the basal planes are larger than those parallel to the basal planes, which is an obvious layered-structure-related behavior. The calculated minimum threshold displacement energies are 7 eV for the C recoil along the [000 (1) over bar] direction, 26 eV for the Si recoil along the [2 (1) over bar(1) over bar0] direction, 24 eV for the Ti in the Ti-C layer along the [2 (1) over bar(1) over bar0] direction and 23 eV for the Ti in the Ti-Si layer along the [2110] direction. These results will advance the understanding of the cascade processes of Ti3SiC2 under irradiation and are expected to yield new perspective on the MAX phase family that includes more than 100 compounds.
description.department[liu, bin] shanghai univ, sch mat sci & engn, shanghai 200444, peoples r china ; [liu, bin ; petersen, benjamin ; zhang, yanwen ; weber, william j.] univ tennessee, dept mat sci & engn, knoxville, tn 37996 usa ; [zhang, yanwen ; weber, william j.] oak ridge natl lab, mat sci & technol div, oak ridge, tn 37831 usa ; [wang, jingyang] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china ; [weber, william j.] amer ceram soc, westerville, oh usa
KeywordMax Phases Layered Crystal Structures Density Functional Theory Carbides
Subject AreaMaterials Science, Ceramics
Funding OrganizationUniversity of Tennessee Governor's Chair program; Office of Science, US Department of Energy [DEAC02-05CH11231]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/76310
Collection中国科学院金属研究所
Corresponding AuthorLiu, B; Liu, B (reprint author), Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China.; Weber, WJ (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.; Weber, WJ (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.; Wang, JY (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China.
Recommended Citation
GB/T 7714
Liu, B,Petersen, B,Zhang, YW,et al. Layered Structure Induced Anisotropic Low-Energy Recoils in Ti3SiC2[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2016,99(8):2693-2698.
APA Liu, B.,Petersen, B.,Zhang, YW.,Wang, JY.,Weber, WJ.,...&Wang, JY .(2016).Layered Structure Induced Anisotropic Low-Energy Recoils in Ti3SiC2.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,99(8),2693-2698.
MLA Liu, B,et al."Layered Structure Induced Anisotropic Low-Energy Recoils in Ti3SiC2".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 99.8(2016):2693-2698.
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