.png){kind=icon}
返回
Empirical tight-binding model for titanium phase transformations
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevB.73.094123.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
For a previously published study of the titanium hexagonal close packed (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron density-functional calculations. We use a fitting method that matches the correctly symmetrized wave functions of the tight-binding model to those of the density-functional calculations at high symmetry points. The structural energies, elastic constants, phonon spectra, and point-defect energies predicted by our tight-binding model agree with density-functional calculations and experiment. In addition, a modification to the functional form is implemented to overcome the collapse problem of tight binding, necessary for phase transformation studies and molecular dynamics simulations. The accuracy, transferability, and efficiency of the model makes it particularly well suited to understanding structural transformations in titanium.
Keyword:
TOTAL-ENERGY CALCULATIONS
PHONON DISPERSIONS
FORCE-CONSTANTS
BRILLOUIN-ZONE
SPECIAL POINTS
NOBLE-METALS
TRANSITION
OMEGA
DYNAMICS
ALPHA
期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
机构
暂无机构信息
引用论文
Impurities block the α to ω martensitic transformation in titanium杂质阻碍了钛中 α 到 ω 马氏体的转变.png)
NATURE MATERIALS
OAAI
NATURE MATERIALSIF38.5
OAAI分享收藏Systematic pathway generation and sorting in martensitic transformations:: Titanium α to ω -: art. no. 014105PHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAI分享收藏
查看更多内容