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机译:第一性原理自由能计算对钼相图的约束
Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain,Department of Earth Sciences, University College London, London, WC1E 6BT, United Kingdom,Thomas Young Centre at University College London, London WC1E 6BT, United Kingdom;
Department of Earth Sciences, University College London, London, WC1E 6BT, United Kingdom,Thomas Young Centre at University College London, London WC1E 6BT, United Kingdom,London Centre for Nanotechnology, University College London, London WC1H 0AH, United Kingdom,Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom;
Thomas Young Centre at University College London, London WC1E 6BT, United Kingdom,London Centre for Nanotechnology, University College London, London WC1H 0AH, United Kingdom,Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom;
general theory of equations of state and phase equilibria; molecular dynamics calculations (car-parrinello) and other numerical simulations;
机译:通过第一性原理自由能计算得出一阶相变:Al的熔化
机译:通过第一性原理自由能计算得出一阶相变:Al的熔化
机译:来自AB Initio Free-Energy Calculation的铍高压相图
机译:Ce〜(3+)的能量图的构建与基于第一原理计算的六个O〜(2-)离子协调
机译:二元替代合金热力学性质和相图的第一性原理计算。
机译:岩石盐结构准二元系统TiN–ZrNTiN–HfN和ZrN–HfN的第一性原理相图计算
机译:从第一原理看钼的相图 自由能计算