We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector augmented wave (PAW) implementation. We present tests showing that these techniques accurately reproduce experimental data on low-temperature b.c.c. Mo, and that PAW agrees closely with results from the full-potential linearized augmented plane-wave implementation. The work attempts to overcome the uncertainties inherent in earlier DFT calculations of the melting curve of Mo, by using the ``reference coexistence'' technique to determine the melting curve. In this technique, an empirical reference model (here, the embedded-atom model) is accurately fitted to DFT molecular dynamics data on the liquid and the high-temperature solid, the melting curve of the reference model is determined by simulations of coexisting solid and liquid, and the ab initio melting curve is obtained by applying free-energy corrections. Our calculated melting curve agrees well with experiment at ambient pressure and is consistent with shock data at high pressure, but does not agree with the high pressure melting curve deduced from static compression experiments. Calculated results for the radial distribution function show that the short-range atomic order of the liquid is very similar to that of the high-T solid, with a slight decrease of coordination number on passing from solid to liquid. The electronic densities of states in the two phases show only small differences. The results do not support a recent theory according to which very low dTm/dP values are expected for b.c.c. transition metals because of electron redistribution between s-p and d states.
Complementary approaches to the ab initio calculation of melting properties
几个研究小组最近报道了基于密度泛函理论的金属熔化性质的{ \em ab initio}计算，但是由不同方法获得的结果之间存在出乎意料的大的分歧。我们分析了两种主要方法之间的关系，基于固体和液体的自由能的计算和直接模拟的两个共存相。虽然这两种方法都依赖于使用由参数化经验相互作用模型组成的经典参考系，但我们指出，在自由能方法中，最终结果与参考系无关，而在当前形式的共存方法，他们依赖于它。我们提出了一个计划，以纠正共存方法的预测之间的差异参考和{ \em从头计算}系统.为了说明该计划的实际操作，我们提出了使用校正共存的方法，这与早期的结果从自由能的方法接近同意的铁的高压熔化性能的计算。定量评估也给出了有限大小的错误，我们可以减少到可以忽略不计的大小。
Closing the ultrahigh temperature metrology gap: non-contact thermal conductivity ($\mathrm{k}$) and spectral emittance ($\mathrm{\varepsilon_λ}$) of molybdenum up to 3200 K
University of Virginia（弗吉尼亚大学）；European Commission, Joint Research Centre (JRC)（欧盟委员会联合研究中心）；Delft University of Technology（代尔夫特理工大学）
Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition
关于地球内核条件下铁的稳定相存在着长期的争论。由于内核边界处的固液共存，固相的热力学稳定性与其熔化温度直接相关，这仍然存在很大的不确定性。在本研究中，我们利用一个半经验势拟合到高温从头算数据进行热力学积分从经典系统描述的潜力从头算系统。该方法为热力学积分提供了一条平滑的路径，并显著降低了有限尺寸效应引起的不确定性。结果表明，在铁的内核条件下，hcp相是纯铁的稳定相，而在熔化温度附近，hcp相和bcc相的自由能差很小，约为10 s meV/atom.
MyTm: An Automated Melting Temperature Calculation Toolkit
National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics（冲击波与爆轰物理国家重点实验室，流体物理研究所，中国工程物理研究院）
High pressure melt dynamics in shock-compressed titanium
Lawrence Livermore National Laboratory（劳伦斯利弗莫尔国家实验室）；UCLA（加州大学洛杉矶分校）；Department of Chemistry, University of Massachusetts Amherst（马萨诸塞大学阿默斯特分校化学系）；Linac Coherent Light Source, SLAC National Accelerator Laboratory（SLAC国家加速器实验室直线相干光源）
Phase field modelling of grain boundary premelting using obstacle potentials
本文研究了Steinbach和Pezzolla [I]的多序参量相场模型. Steinbach，F. Pezzolla，A generalized field method for physiological transformations using interface fields，Physica D 134（1999）385-393]关于其描述晶界预熔化的能力。对于单个序参量情况，固-熔界面总是吸引的，这允许在本体熔点以上具有（不稳定的）平衡固-熔-固共存。描述界面相互作用的温度依赖的熔体层厚度和分离势受热耦合函数的选择和定义液相量的措施的影响。由于严格有限的界面厚度，相互作用范围也是有限的。对于一个多序参量模型，我们发现要么是纯粹的吸引力，要么是纯粹的排斥力。预熔过渡，然后直接链接到晶界和固-熔界面能的比率。
Machine learning determines the Mg2SiO4 P-T phase diagram
Chengdu University of Technology（成都理工大学）；Institute of Geochemistry, Chinese Academy of Sciences（中国科学院地球化学研究所）；Center for High Pressure Science and Technology Advanced Research（高压科学实验中心）
DFT based investigation of structural, elastic, optoelectronic, thermophysical and superconducting state properties of binary Mo3P at different pressures
Ab initio High-Pressure Phase Diagrams of Al-Mg Alloys in the Low Solute Concentration Limit
University College London（伦敦大学学院）；AWE Nuclear Security Technologies（阿韦核安全技术公司）；London Centre for Nanotechnology, University College London（伦敦大学学院纳米技术研究中心）；Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II（那不勒斯费德里科二世大学埃托雷·潘奇尼物理系）
