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向大家推荐PhaseGO -- 自动分析高温高压相图的工具--省时省力、易用、准确、高效
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介绍性文献： Zhong-Li Liu, PHASEGO: A toolkit for automatic calculation and plot of phase diagram, Computer Physics Communications 191 (2015) 150. PHASEGO 2.0: Counting full anharmonic effects from high-temperature phonon density of states, Computer Physics Communications, 197 (2015) 341. PHASEGO 3.0: Automatic analysis of synthesis and decomposition conditions for compounds, Computer Physics Communications, in press, DOI: 10.1016/j.cpc.2016.07.031.  It has been updated to Ver. 3.0.0: http://sourceforge.net/projects/phasego/ --------------------------------------------------------- Introduction: Phasego is designed for the easy implementation of phase transition analysis and plot of phase diagrams. It can also calculate the thermodynamic properties of materials, including the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Gruneisen parameters, and the Debye temperatures. For the dynamic response properties of materials, Phasego can automatically find the Hugoniot pressure-volume and pressure-temperature relations according to the Rankine-Hugoniot conditions. All these qualities can be obtained based on the quasi-harmonic approximation (QHA) and/or full anharmonic free energy corrections (AFEC) from the high-temperature phonon density of states (DOS). More interestingly, with full anharmonic effects the possible phase boundaries of all the structures provided are analyzed and plotted automatically. So the high pressure and temperature phase diagram can be constructed and plotted easily by Phasego. Features: Automatic calculation of phase diagram based on QHA Automatic plot of phase diagram Calculation of thermodynamic properties based on QHA Taking into account the electronic thermal excitation free energy Automatic anharmonic corrections Automatic analysis of synthesis and decomposition conditions for compounds --------------------------------------------------------- Publications: 1. Houlong Zhuang, Mohan Chen, and Emily A. Carter, Elastic and Thermodynamic Properties of Complex Mg-Al Intermetallic Compounds via Orbital-Free Density Functional Theory, Phys. Rev. Appl., 5, 064021 (2016). 2. Xiaofeng Li, Haiyan Wang, Jian Lv and Zhongli Liu, Phase diagram and physical properties of iridium tetraboride from first principles, Phys. Chem. Chem. Phys., 18, 12569 (2016). 3. Zhong-Li Liu, Ya-Ping Tao, Xiu-Lu Zhang, Ling-Cang Cai, High-pressure phase diagram of gold from first-principles calculations: Converging to an isotropic atomic stacking order, Computational Materials Science, 114, 72 (2016). 4. Xiulu Zhang, Zhongli Liu, Ke Jin, Feng Xi, Yuying Yu, Ye Tan, Chengda Dai, and Lingcang Cai, Solid phase stability of molybdenum under compression: Sound velocity measurements and first-principles calculations, Journal of Applied Physics 117, 054302 (2015). 5. Zhong-Li Liu, Ling-Cang Cai, and Xiu-Lu Zhang, Novel high pressure structures and superconductivity of niobium disulfide, Journal of Alloys and Compounds, 610, 472 (2014). 可关注我的博客更新： http://blog.sciencenet.cn/blog-873681-842816.html |
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2016-08-17 07:45:27, 19.88 M
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