材料期刊网

First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System

Y.J. Yang X.M. Tao W.J. Zhu Z.H. Long H.S. Liu Z.P. Jin

材料科学技术（英文）

Thermodynamic assessment of Ti-Co-Cu ternary system has been carried out by combining first-principle calculation and CALPHAD method. Firstly, formation enthalpies of stable and hypothesized compounds were calculated by first-principles method. Then, based on reported experimental information, a the...

关键词: First-principle , assessment , phase diagram , First-principles

Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si₃N₄

Benhai YU

金属学报(英文版)

The plane-wave pseudo-potential method within the framework of first-principles technique is used to investigate the fundamental structural properties of Si₃N₄. The calculated ground-state parameters agree quite well with the experimental data. Our calculation reveals that ...

关键词: First-principle

First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System

材料科学技术（英文）

关键词:

Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si3N4

金属学报(英文版)

关键词:

First-Principle Calculations of Hardness and Melting Point of Mo2C

材料科学技术（英文）

关键词: